Entering Link 1 = C:\G09W\l1.exe PID= 1672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\ExoHF321GNFDA_new.chk ------------------------------- # opt=(calcfc,ts) freq hf/3-21g ------------------------------- 1/5=1,10=4,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Exo TS HF 3-21G op freq ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.43823 -1.1444 -0.2049 C 1.43793 1.14462 -0.20526 O 1.96765 0.00028 0.39264 O 1.81705 2.2393 0.07197 O 1.81774 -2.23898 0.07229 C -0.94174 0.78021 1.44102 C -0.9413 -0.77877 1.4418 H 0.01015 1.17919 1.75535 H -1.67 1.12501 2.1673 H 0.01073 -1.17679 1.7571 H -1.66992 -1.12315 2.16791 C -2.29771 -0.69979 -0.65417 H -2.85186 -1.22678 -1.40706 C -2.29833 0.69775 -0.65476 H -2.853 1.22355 -1.40809 C -1.37208 -1.363 0.10767 H -1.24164 -2.42298 -0.00572 C -1.37343 1.36272 0.10646 H -1.24446 2.42272 -0.00807 C 0.38578 -0.68667 -1.14197 H 0.07603 -1.32077 -1.93733 C 0.38575 0.6865 -1.14233 H 0.07595 1.32022 -1.93791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1912 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.9168 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4266 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.8361 calculate D2E/DX2 analytically ! ! R6 R(1,20) 1.4816 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3956 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.1912 calculate D2E/DX2 analytically ! ! R9 R(2,6) 2.9165 calculate D2E/DX2 analytically ! ! R10 R(2,8) 2.4256 calculate D2E/DX2 analytically ! ! R11 R(2,18) 2.837 calculate D2E/DX2 analytically ! ! R12 R(2,22) 1.4816 calculate D2E/DX2 analytically ! ! R13 R(3,8) 2.6606 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.6602 calculate D2E/DX2 analytically ! ! R15 R(4,8) 2.6875 calculate D2E/DX2 analytically ! ! R16 R(5,10) 2.6893 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.559 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0789 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.0848 calculate D2E/DX2 analytically ! ! R20 R(6,18) 1.5188 calculate D2E/DX2 analytically ! ! R21 R(6,22) 2.906 calculate D2E/DX2 analytically ! ! R22 R(7,10) 1.079 calculate D2E/DX2 analytically ! ! R23 R(7,11) 1.0848 calculate D2E/DX2 analytically ! ! R24 R(7,16) 1.5188 calculate D2E/DX2 analytically ! ! R25 R(7,20) 2.9061 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.0731 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.3975 calculate D2E/DX2 analytically ! ! R28 R(12,16) 1.37 calculate D2E/DX2 analytically ! ! R29 R(12,20) 2.7275 calculate D2E/DX2 analytically ! ! R30 R(12,21) 2.7689 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0731 calculate D2E/DX2 analytically ! ! R32 R(14,18) 1.3701 calculate D2E/DX2 analytically ! ! R33 R(14,22) 2.728 calculate D2E/DX2 analytically ! ! R34 R(14,23) 2.7697 calculate D2E/DX2 analytically ! ! R35 R(16,17) 1.074 calculate D2E/DX2 analytically ! ! R36 R(16,20) 2.2603 calculate D2E/DX2 analytically ! ! R37 R(16,21) 2.5062 calculate D2E/DX2 analytically ! ! R38 R(17,20) 2.6371 calculate D2E/DX2 analytically ! ! R39 R(18,19) 1.0739 calculate D2E/DX2 analytically ! ! R40 R(18,22) 2.2608 calculate D2E/DX2 analytically ! ! R41 R(18,23) 2.5064 calculate D2E/DX2 analytically ! ! R42 R(19,22) 2.6379 calculate D2E/DX2 analytically ! ! R43 R(20,21) 1.0633 calculate D2E/DX2 analytically ! ! R44 R(20,22) 1.3732 calculate D2E/DX2 analytically ! ! R45 R(22,23) 1.0633 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.222 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 87.9905 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 113.0753 calculate D2E/DX2 analytically ! ! A4 A(3,1,20) 106.6706 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 104.1068 calculate D2E/DX2 analytically ! ! A6 A(5,1,16) 102.6635 calculate D2E/DX2 analytically ! ! A7 A(5,1,20) 131.0977 calculate D2E/DX2 analytically ! ! A8 A(10,1,16) 47.6952 calculate D2E/DX2 analytically ! ! A9 A(10,1,20) 95.6023 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 122.2108 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 88.018 calculate D2E/DX2 analytically ! ! A12 A(3,2,18) 113.0856 calculate D2E/DX2 analytically ! ! A13 A(3,2,22) 106.6777 calculate D2E/DX2 analytically ! ! A14 A(4,2,6) 104.0724 calculate D2E/DX2 analytically ! ! A15 A(4,2,18) 102.661 calculate D2E/DX2 analytically ! ! A16 A(4,2,22) 131.1015 calculate D2E/DX2 analytically ! ! A17 A(8,2,18) 47.6847 calculate D2E/DX2 analytically ! ! A18 A(8,2,22) 95.6015 calculate D2E/DX2 analytically ! ! A19 A(1,3,2) 110.1902 calculate D2E/DX2 analytically ! ! A20 A(1,3,8) 107.6763 calculate D2E/DX2 analytically ! ! A21 A(2,3,10) 107.6584 calculate D2E/DX2 analytically ! ! A22 A(8,3,10) 52.5637 calculate D2E/DX2 analytically ! ! A23 A(2,6,7) 97.1806 calculate D2E/DX2 analytically ! ! A24 A(2,6,9) 152.3737 calculate D2E/DX2 analytically ! ! A25 A(7,6,8) 111.6783 calculate D2E/DX2 analytically ! ! A26 A(7,6,9) 108.5248 calculate D2E/DX2 analytically ! ! A27 A(7,6,18) 112.585 calculate D2E/DX2 analytically ! ! A28 A(7,6,22) 88.17 calculate D2E/DX2 analytically ! ! A29 A(8,6,9) 106.2423 calculate D2E/DX2 analytically ! ! A30 A(8,6,18) 111.4037 calculate D2E/DX2 analytically ! ! A31 A(8,6,22) 82.4088 calculate D2E/DX2 analytically ! ! A32 A(9,6,18) 105.9967 calculate D2E/DX2 analytically ! ! A33 A(9,6,22) 155.8 calculate D2E/DX2 analytically ! ! A34 A(1,7,6) 97.1986 calculate D2E/DX2 analytically ! ! A35 A(1,7,11) 152.3838 calculate D2E/DX2 analytically ! ! A36 A(6,7,10) 111.6715 calculate D2E/DX2 analytically ! ! A37 A(6,7,11) 108.5186 calculate D2E/DX2 analytically ! ! A38 A(6,7,16) 112.5908 calculate D2E/DX2 analytically ! ! A39 A(6,7,20) 88.1661 calculate D2E/DX2 analytically ! ! A40 A(10,7,11) 106.2564 calculate D2E/DX2 analytically ! ! A41 A(10,7,16) 111.4108 calculate D2E/DX2 analytically ! ! A42 A(10,7,20) 82.4483 calculate D2E/DX2 analytically ! ! A43 A(11,7,16) 105.9824 calculate D2E/DX2 analytically ! ! A44 A(11,7,20) 155.7705 calculate D2E/DX2 analytically ! ! A45 A(3,8,4) 50.1554 calculate D2E/DX2 analytically ! ! A46 A(3,8,6) 109.6355 calculate D2E/DX2 analytically ! ! A47 A(4,8,6) 123.818 calculate D2E/DX2 analytically ! ! A48 A(3,10,5) 50.1437 calculate D2E/DX2 analytically ! ! A49 A(3,10,7) 109.6313 calculate D2E/DX2 analytically ! ! A50 A(5,10,7) 123.7453 calculate D2E/DX2 analytically ! ! A51 A(13,12,14) 119.3764 calculate D2E/DX2 analytically ! ! A52 A(13,12,16) 120.0847 calculate D2E/DX2 analytically ! ! A53 A(13,12,20) 112.6396 calculate D2E/DX2 analytically ! ! A54 A(13,12,21) 90.4257 calculate D2E/DX2 analytically ! ! A55 A(14,12,16) 118.9869 calculate D2E/DX2 analytically ! ! A56 A(14,12,20) 89.7449 calculate D2E/DX2 analytically ! ! A57 A(14,12,21) 102.9706 calculate D2E/DX2 analytically ! ! A58 A(12,14,15) 119.3726 calculate D2E/DX2 analytically ! ! A59 A(12,14,18) 119.0007 calculate D2E/DX2 analytically ! ! A60 A(12,14,22) 89.7432 calculate D2E/DX2 analytically ! ! A61 A(12,14,23) 102.9772 calculate D2E/DX2 analytically ! ! A62 A(15,14,18) 120.076 calculate D2E/DX2 analytically ! ! A63 A(15,14,22) 112.6495 calculate D2E/DX2 analytically ! ! A64 A(15,14,23) 90.4435 calculate D2E/DX2 analytically ! ! A65 A(1,16,12) 124.8119 calculate D2E/DX2 analytically ! ! A66 A(1,16,17) 86.7948 calculate D2E/DX2 analytically ! ! A67 A(1,16,21) 48.4095 calculate D2E/DX2 analytically ! ! A68 A(7,16,12) 119.5951 calculate D2E/DX2 analytically ! ! A69 A(7,16,17) 115.9726 calculate D2E/DX2 analytically ! ! A70 A(7,16,21) 123.1198 calculate D2E/DX2 analytically ! ! A71 A(12,16,17) 120.074 calculate D2E/DX2 analytically ! ! A72 A(17,16,21) 81.9698 calculate D2E/DX2 analytically ! ! A73 A(2,18,14) 124.7936 calculate D2E/DX2 analytically ! ! A74 A(2,18,19) 86.8562 calculate D2E/DX2 analytically ! ! A75 A(2,18,23) 48.3959 calculate D2E/DX2 analytically ! ! A76 A(6,18,14) 119.5999 calculate D2E/DX2 analytically ! ! A77 A(6,18,19) 115.9847 calculate D2E/DX2 analytically ! ! A78 A(6,18,23) 123.0834 calculate D2E/DX2 analytically ! ! A79 A(14,18,19) 120.0575 calculate D2E/DX2 analytically ! ! A80 A(19,18,23) 81.9697 calculate D2E/DX2 analytically ! ! A81 A(1,20,12) 125.7511 calculate D2E/DX2 analytically ! ! A82 A(1,20,17) 87.8478 calculate D2E/DX2 analytically ! ! A83 A(1,20,21) 119.7204 calculate D2E/DX2 analytically ! ! A84 A(1,20,22) 108.0059 calculate D2E/DX2 analytically ! ! A85 A(7,20,12) 52.5229 calculate D2E/DX2 analytically ! ! A86 A(7,20,17) 46.705 calculate D2E/DX2 analytically ! ! A87 A(7,20,21) 120.8714 calculate D2E/DX2 analytically ! ! A88 A(7,20,22) 91.8286 calculate D2E/DX2 analytically ! ! A89 A(12,20,17) 46.5758 calculate D2E/DX2 analytically ! ! A90 A(12,20,22) 90.277 calculate D2E/DX2 analytically ! ! A91 A(16,20,22) 107.4181 calculate D2E/DX2 analytically ! ! A92 A(17,20,21) 75.5152 calculate D2E/DX2 analytically ! ! A93 A(17,20,22) 131.1864 calculate D2E/DX2 analytically ! ! A94 A(21,20,22) 126.5945 calculate D2E/DX2 analytically ! ! A95 A(2,22,14) 125.7621 calculate D2E/DX2 analytically ! ! A96 A(2,22,19) 87.9031 calculate D2E/DX2 analytically ! ! A97 A(2,22,20) 108.0008 calculate D2E/DX2 analytically ! ! A98 A(2,22,23) 119.7273 calculate D2E/DX2 analytically ! ! A99 A(6,22,14) 52.5209 calculate D2E/DX2 analytically ! ! A100 A(6,22,19) 46.7032 calculate D2E/DX2 analytically ! ! A101 A(6,22,20) 91.8353 calculate D2E/DX2 analytically ! ! A102 A(6,22,23) 120.8542 calculate D2E/DX2 analytically ! ! A103 A(14,22,19) 46.5596 calculate D2E/DX2 analytically ! ! A104 A(14,22,20) 90.235 calculate D2E/DX2 analytically ! ! A105 A(18,22,20) 107.396 calculate D2E/DX2 analytically ! ! A106 A(19,22,20) 131.1538 calculate D2E/DX2 analytically ! ! A107 A(19,22,23) 75.4861 calculate D2E/DX2 analytically ! ! A108 A(20,22,23) 126.5998 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 174.2908 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,8) -116.5656 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,2) -80.2731 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,8) -11.1295 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,2) -62.3297 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,8) 6.8138 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,2) -6.7299 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,8) 62.4137 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,6) 34.6652 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,11) -124.092 calculate D2E/DX2 analytically ! ! D11 D(5,1,7,6) 157.4374 calculate D2E/DX2 analytically ! ! D12 D(5,1,7,11) -1.3198 calculate D2E/DX2 analytically ! ! D13 D(3,1,16,12) 80.3656 calculate D2E/DX2 analytically ! ! D14 D(3,1,16,17) -154.7187 calculate D2E/DX2 analytically ! ! D15 D(3,1,16,21) 123.1771 calculate D2E/DX2 analytically ! ! D16 D(5,1,16,12) -146.0245 calculate D2E/DX2 analytically ! ! D17 D(5,1,16,17) -21.1087 calculate D2E/DX2 analytically ! ! D18 D(5,1,16,21) -103.2129 calculate D2E/DX2 analytically ! ! D19 D(10,1,16,12) 136.8305 calculate D2E/DX2 analytically ! ! D20 D(10,1,16,17) -98.2538 calculate D2E/DX2 analytically ! ! D21 D(10,1,16,21) 179.642 calculate D2E/DX2 analytically ! ! D22 D(3,1,20,12) -99.8498 calculate D2E/DX2 analytically ! ! D23 D(3,1,20,17) -128.8458 calculate D2E/DX2 analytically ! ! D24 D(3,1,20,21) 159.1933 calculate D2E/DX2 analytically ! ! D25 D(3,1,20,22) 4.0522 calculate D2E/DX2 analytically ! ! D26 D(5,1,20,12) 79.0044 calculate D2E/DX2 analytically ! ! D27 D(5,1,20,17) 50.0084 calculate D2E/DX2 analytically ! ! D28 D(5,1,20,21) -21.9525 calculate D2E/DX2 analytically ! ! D29 D(5,1,20,22) -177.0936 calculate D2E/DX2 analytically ! ! D30 D(10,1,20,12) -14.909 calculate D2E/DX2 analytically ! ! D31 D(10,1,20,17) -43.9051 calculate D2E/DX2 analytically ! ! D32 D(10,1,20,21) -115.866 calculate D2E/DX2 analytically ! ! D33 D(10,1,20,22) 88.993 calculate D2E/DX2 analytically ! ! D34 D(4,2,3,1) -174.3102 calculate D2E/DX2 analytically ! ! D35 D(4,2,3,10) 116.4962 calculate D2E/DX2 analytically ! ! D36 D(6,2,3,1) 80.2785 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,10) 11.0849 calculate D2E/DX2 analytically ! ! D38 D(18,2,3,1) 62.3138 calculate D2E/DX2 analytically ! ! D39 D(18,2,3,10) -6.8797 calculate D2E/DX2 analytically ! ! D40 D(22,2,3,1) 6.7222 calculate D2E/DX2 analytically ! ! D41 D(22,2,3,10) -62.4714 calculate D2E/DX2 analytically ! ! D42 D(3,2,6,7) -34.6212 calculate D2E/DX2 analytically ! ! D43 D(3,2,6,9) 124.0179 calculate D2E/DX2 analytically ! ! D44 D(4,2,6,7) -157.3853 calculate D2E/DX2 analytically ! ! D45 D(4,2,6,9) 1.2538 calculate D2E/DX2 analytically ! ! D46 D(3,2,18,14) -80.2875 calculate D2E/DX2 analytically ! ! D47 D(3,2,18,19) 154.776 calculate D2E/DX2 analytically ! ! D48 D(3,2,18,23) -123.1753 calculate D2E/DX2 analytically ! ! D49 D(4,2,18,14) 146.1117 calculate D2E/DX2 analytically ! ! D50 D(4,2,18,19) 21.1752 calculate D2E/DX2 analytically ! ! D51 D(4,2,18,23) 103.2239 calculate D2E/DX2 analytically ! ! D52 D(8,2,18,14) -136.8172 calculate D2E/DX2 analytically ! ! D53 D(8,2,18,19) 98.2462 calculate D2E/DX2 analytically ! ! D54 D(8,2,18,23) -179.7051 calculate D2E/DX2 analytically ! ! D55 D(3,2,22,14) 99.8178 calculate D2E/DX2 analytically ! ! D56 D(3,2,22,19) 128.8545 calculate D2E/DX2 analytically ! ! D57 D(3,2,22,20) -4.0297 calculate D2E/DX2 analytically ! ! D58 D(3,2,22,23) -159.1864 calculate D2E/DX2 analytically ! ! D59 D(4,2,22,14) -79.023 calculate D2E/DX2 analytically ! ! D60 D(4,2,22,19) -49.9863 calculate D2E/DX2 analytically ! ! D61 D(4,2,22,20) 177.1295 calculate D2E/DX2 analytically ! ! D62 D(4,2,22,23) 21.9728 calculate D2E/DX2 analytically ! ! D63 D(8,2,22,14) 14.8227 calculate D2E/DX2 analytically ! ! D64 D(8,2,22,19) 43.8594 calculate D2E/DX2 analytically ! ! D65 D(8,2,22,20) -89.0248 calculate D2E/DX2 analytically ! ! D66 D(8,2,22,23) 115.8185 calculate D2E/DX2 analytically ! ! D67 D(1,3,8,4) -133.651 calculate D2E/DX2 analytically ! ! D68 D(1,3,8,6) -15.4926 calculate D2E/DX2 analytically ! ! D69 D(10,3,8,4) -170.304 calculate D2E/DX2 analytically ! ! D70 D(10,3,8,6) -52.1456 calculate D2E/DX2 analytically ! ! D71 D(2,3,10,5) 133.6508 calculate D2E/DX2 analytically ! ! D72 D(2,3,10,7) 15.5835 calculate D2E/DX2 analytically ! ! D73 D(8,3,10,5) 170.2328 calculate D2E/DX2 analytically ! ! D74 D(8,3,10,7) 52.1655 calculate D2E/DX2 analytically ! ! D75 D(2,6,7,1) -0.0166 calculate D2E/DX2 analytically ! ! D76 D(2,6,7,10) 52.9874 calculate D2E/DX2 analytically ! ! D77 D(2,6,7,11) 169.7811 calculate D2E/DX2 analytically ! ! D78 D(2,6,7,16) -73.2263 calculate D2E/DX2 analytically ! ! D79 D(2,6,7,20) -28.1414 calculate D2E/DX2 analytically ! ! D80 D(8,6,7,1) -52.9715 calculate D2E/DX2 analytically ! ! D81 D(8,6,7,10) 0.0325 calculate D2E/DX2 analytically ! ! D82 D(8,6,7,11) 116.8262 calculate D2E/DX2 analytically ! ! D83 D(8,6,7,16) -126.1812 calculate D2E/DX2 analytically ! ! D84 D(8,6,7,20) -81.0964 calculate D2E/DX2 analytically ! ! D85 D(9,6,7,1) -169.7558 calculate D2E/DX2 analytically ! ! D86 D(9,6,7,10) -116.7518 calculate D2E/DX2 analytically ! ! D87 D(9,6,7,11) 0.0419 calculate D2E/DX2 analytically ! ! D88 D(9,6,7,16) 117.0345 calculate D2E/DX2 analytically ! ! D89 D(9,6,7,20) 162.1194 calculate D2E/DX2 analytically ! ! D90 D(18,6,7,1) 73.2335 calculate D2E/DX2 analytically ! ! D91 D(18,6,7,10) 126.2375 calculate D2E/DX2 analytically ! ! D92 D(18,6,7,11) -116.9688 calculate D2E/DX2 analytically ! ! D93 D(18,6,7,16) 0.0238 calculate D2E/DX2 analytically ! ! D94 D(18,6,7,20) 45.1087 calculate D2E/DX2 analytically ! ! D95 D(22,6,7,1) 28.1156 calculate D2E/DX2 analytically ! ! D96 D(22,6,7,10) 81.1196 calculate D2E/DX2 analytically ! ! D97 D(22,6,7,11) -162.0867 calculate D2E/DX2 analytically ! ! D98 D(22,6,7,16) -45.0941 calculate D2E/DX2 analytically ! ! D99 D(22,6,7,20) -0.0092 calculate D2E/DX2 analytically ! ! D100 D(7,6,8,3) 49.6057 calculate D2E/DX2 analytically ! ! D101 D(7,6,8,4) 104.1698 calculate D2E/DX2 analytically ! ! D102 D(9,6,8,3) 167.7645 calculate D2E/DX2 analytically ! ! D103 D(9,6,8,4) -137.6714 calculate D2E/DX2 analytically ! ! D104 D(18,6,8,3) -77.2435 calculate D2E/DX2 analytically ! ! D105 D(18,6,8,4) -22.6793 calculate D2E/DX2 analytically ! ! D106 D(22,6,8,3) -35.3661 calculate D2E/DX2 analytically ! ! D107 D(22,6,8,4) 19.198 calculate D2E/DX2 analytically ! ! D108 D(7,6,18,14) 32.8312 calculate D2E/DX2 analytically ! ! D109 D(7,6,18,19) -170.5756 calculate D2E/DX2 analytically ! ! D110 D(7,6,18,23) -72.9871 calculate D2E/DX2 analytically ! ! D111 D(8,6,18,14) 159.1839 calculate D2E/DX2 analytically ! ! D112 D(8,6,18,19) -44.2229 calculate D2E/DX2 analytically ! ! D113 D(8,6,18,23) 53.3655 calculate D2E/DX2 analytically ! ! D114 D(9,6,18,14) -85.6723 calculate D2E/DX2 analytically ! ! D115 D(9,6,18,19) 70.9209 calculate D2E/DX2 analytically ! ! D116 D(9,6,18,23) 168.5094 calculate D2E/DX2 analytically ! ! D117 D(7,6,22,14) 88.9081 calculate D2E/DX2 analytically ! ! D118 D(7,6,22,19) 151.0013 calculate D2E/DX2 analytically ! ! D119 D(7,6,22,20) 0.0196 calculate D2E/DX2 analytically ! ! D120 D(7,6,22,23) 135.5819 calculate D2E/DX2 analytically ! ! D121 D(8,6,22,14) -158.9372 calculate D2E/DX2 analytically ! ! D122 D(8,6,22,19) -96.8439 calculate D2E/DX2 analytically ! ! D123 D(8,6,22,20) 112.1743 calculate D2E/DX2 analytically ! ! D124 D(8,6,22,23) -112.2633 calculate D2E/DX2 analytically ! ! D125 D(9,6,22,14) -45.87 calculate D2E/DX2 analytically ! ! D126 D(9,6,22,19) 16.2233 calculate D2E/DX2 analytically ! ! D127 D(9,6,22,20) -134.7584 calculate D2E/DX2 analytically ! ! D128 D(9,6,22,23) 0.8039 calculate D2E/DX2 analytically ! ! D129 D(6,7,10,3) -49.6617 calculate D2E/DX2 analytically ! ! D130 D(6,7,10,5) -104.2122 calculate D2E/DX2 analytically ! ! D131 D(11,7,10,3) -167.8178 calculate D2E/DX2 analytically ! ! D132 D(11,7,10,5) 137.6317 calculate D2E/DX2 analytically ! ! D133 D(16,7,10,3) 77.1955 calculate D2E/DX2 analytically ! ! D134 D(16,7,10,5) 22.645 calculate D2E/DX2 analytically ! ! D135 D(20,7,10,3) 35.3232 calculate D2E/DX2 analytically ! ! D136 D(20,7,10,5) -19.2273 calculate D2E/DX2 analytically ! ! D137 D(6,7,16,12) -32.8735 calculate D2E/DX2 analytically ! ! D138 D(6,7,16,17) 170.5306 calculate D2E/DX2 analytically ! ! D139 D(6,7,16,21) 72.9298 calculate D2E/DX2 analytically ! ! D140 D(10,7,16,12) -159.2273 calculate D2E/DX2 analytically ! ! D141 D(10,7,16,17) 44.1767 calculate D2E/DX2 analytically ! ! D142 D(10,7,16,21) -53.424 calculate D2E/DX2 analytically ! ! D143 D(11,7,16,12) 85.6167 calculate D2E/DX2 analytically ! ! D144 D(11,7,16,17) -70.9792 calculate D2E/DX2 analytically ! ! D145 D(11,7,16,21) -168.58 calculate D2E/DX2 analytically ! ! D146 D(6,7,20,12) -88.9271 calculate D2E/DX2 analytically ! ! D147 D(6,7,20,17) -151.0415 calculate D2E/DX2 analytically ! ! D148 D(6,7,20,21) -135.541 calculate D2E/DX2 analytically ! ! D149 D(6,7,20,22) 0.0196 calculate D2E/DX2 analytically ! ! D150 D(10,7,20,12) 158.9279 calculate D2E/DX2 analytically ! ! D151 D(10,7,20,17) 96.8135 calculate D2E/DX2 analytically ! ! D152 D(10,7,20,21) 112.3141 calculate D2E/DX2 analytically ! ! D153 D(10,7,20,22) -112.1254 calculate D2E/DX2 analytically ! ! D154 D(11,7,20,12) 45.7551 calculate D2E/DX2 analytically ! ! D155 D(11,7,20,17) -16.3593 calculate D2E/DX2 analytically ! ! D156 D(11,7,20,21) -0.8588 calculate D2E/DX2 analytically ! ! D157 D(11,7,20,22) 134.7018 calculate D2E/DX2 analytically ! ! D158 D(13,12,14,15) 0.0029 calculate D2E/DX2 analytically ! ! D159 D(13,12,14,18) -165.814 calculate D2E/DX2 analytically ! ! D160 D(13,12,14,22) -116.0615 calculate D2E/DX2 analytically ! ! D161 D(13,12,14,23) -97.9767 calculate D2E/DX2 analytically ! ! D162 D(16,12,14,15) 165.8148 calculate D2E/DX2 analytically ! ! D163 D(16,12,14,18) -0.0021 calculate D2E/DX2 analytically ! ! D164 D(16,12,14,22) 49.7504 calculate D2E/DX2 analytically ! ! D165 D(16,12,14,23) 67.8352 calculate D2E/DX2 analytically ! ! D166 D(20,12,14,15) 116.0577 calculate D2E/DX2 analytically ! ! D167 D(20,12,14,18) -49.7592 calculate D2E/DX2 analytically ! ! D168 D(20,12,14,22) -0.0068 calculate D2E/DX2 analytically ! ! D169 D(20,12,14,23) 18.0781 calculate D2E/DX2 analytically ! ! D170 D(21,12,14,15) 97.9586 calculate D2E/DX2 analytically ! ! D171 D(21,12,14,18) -67.8583 calculate D2E/DX2 analytically ! ! D172 D(21,12,14,22) -18.1059 calculate D2E/DX2 analytically ! ! D173 D(21,12,14,23) -0.021 calculate D2E/DX2 analytically ! ! D174 D(13,12,16,1) 105.1813 calculate D2E/DX2 analytically ! ! D175 D(13,12,16,7) -159.3495 calculate D2E/DX2 analytically ! ! D176 D(13,12,16,17) -3.7208 calculate D2E/DX2 analytically ! ! D177 D(14,12,16,1) -60.5279 calculate D2E/DX2 analytically ! ! D178 D(14,12,16,7) 34.9413 calculate D2E/DX2 analytically ! ! D179 D(14,12,16,17) -169.43 calculate D2E/DX2 analytically ! ! D180 D(13,12,20,1) -125.4001 calculate D2E/DX2 analytically ! ! D181 D(13,12,20,7) -145.9129 calculate D2E/DX2 analytically ! ! D182 D(13,12,20,17) -83.5668 calculate D2E/DX2 analytically ! ! D183 D(13,12,20,22) 121.9951 calculate D2E/DX2 analytically ! ! D184 D(14,12,20,1) 112.6182 calculate D2E/DX2 analytically ! ! D185 D(14,12,20,7) 92.1054 calculate D2E/DX2 analytically ! ! D186 D(14,12,20,17) 154.4515 calculate D2E/DX2 analytically ! ! D187 D(14,12,20,22) 0.0134 calculate D2E/DX2 analytically ! ! D188 D(12,14,18,2) 60.4783 calculate D2E/DX2 analytically ! ! D189 D(12,14,18,6) -34.9264 calculate D2E/DX2 analytically ! ! D190 D(12,14,18,19) 169.4407 calculate D2E/DX2 analytically ! ! D191 D(15,14,18,2) -105.2367 calculate D2E/DX2 analytically ! ! D192 D(15,14,18,6) 159.3586 calculate D2E/DX2 analytically ! ! D193 D(15,14,18,19) 3.7256 calculate D2E/DX2 analytically ! ! D194 D(12,14,22,2) -112.5555 calculate D2E/DX2 analytically ! ! D195 D(12,14,22,6) -92.1193 calculate D2E/DX2 analytically ! ! D196 D(12,14,22,19) -154.4701 calculate D2E/DX2 analytically ! ! D197 D(12,14,22,20) 0.0134 calculate D2E/DX2 analytically ! ! D198 D(15,14,22,2) 125.4653 calculate D2E/DX2 analytically ! ! D199 D(15,14,22,6) 145.9015 calculate D2E/DX2 analytically ! ! D200 D(15,14,22,19) 83.5507 calculate D2E/DX2 analytically ! ! D201 D(15,14,22,20) -121.9658 calculate D2E/DX2 analytically ! ! D202 D(20,16,21,12) -109.0207 calculate D2E/DX2 analytically ! ! D203 D(22,18,23,14) 108.9697 calculate D2E/DX2 analytically ! ! D204 D(1,20,22,2) -0.0137 calculate D2E/DX2 analytically ! ! D205 D(1,20,22,6) -75.519 calculate D2E/DX2 analytically ! ! D206 D(1,20,22,14) -128.0265 calculate D2E/DX2 analytically ! ! D207 D(1,20,22,18) -102.9483 calculate D2E/DX2 analytically ! ! D208 D(1,20,22,19) -103.4816 calculate D2E/DX2 analytically ! ! D209 D(1,20,22,23) 152.9563 calculate D2E/DX2 analytically ! ! D210 D(7,20,22,2) 75.4947 calculate D2E/DX2 analytically ! ! D211 D(7,20,22,6) -0.0105 calculate D2E/DX2 analytically ! ! D212 D(7,20,22,14) -52.518 calculate D2E/DX2 analytically ! ! D213 D(7,20,22,18) -27.4398 calculate D2E/DX2 analytically ! ! D214 D(7,20,22,19) -27.9731 calculate D2E/DX2 analytically ! ! D215 D(7,20,22,23) -131.5352 calculate D2E/DX2 analytically ! ! D216 D(12,20,22,2) 128.0059 calculate D2E/DX2 analytically ! ! D217 D(12,20,22,6) 52.5006 calculate D2E/DX2 analytically ! ! D218 D(12,20,22,14) -0.0069 calculate D2E/DX2 analytically ! ! D219 D(12,20,22,18) 25.0713 calculate D2E/DX2 analytically ! ! D220 D(12,20,22,19) 24.538 calculate D2E/DX2 analytically ! ! D221 D(12,20,22,23) -79.0241 calculate D2E/DX2 analytically ! ! D222 D(16,20,22,2) 102.9041 calculate D2E/DX2 analytically ! ! D223 D(16,20,22,6) 27.3988 calculate D2E/DX2 analytically ! ! D224 D(16,20,22,14) -25.1087 calculate D2E/DX2 analytically ! ! D225 D(16,20,22,18) -0.0305 calculate D2E/DX2 analytically ! ! D226 D(16,20,22,19) -0.5638 calculate D2E/DX2 analytically ! ! D227 D(16,20,22,23) -104.1259 calculate D2E/DX2 analytically ! ! D228 D(17,20,22,2) 103.3974 calculate D2E/DX2 analytically ! ! D229 D(17,20,22,6) 27.8922 calculate D2E/DX2 analytically ! ! D230 D(17,20,22,14) -24.6153 calculate D2E/DX2 analytically ! ! D231 D(17,20,22,18) 0.4629 calculate D2E/DX2 analytically ! ! D232 D(17,20,22,19) -0.0704 calculate D2E/DX2 analytically ! ! D233 D(17,20,22,23) -103.6325 calculate D2E/DX2 analytically ! ! D234 D(21,20,22,2) -152.9666 calculate D2E/DX2 analytically ! ! D235 D(21,20,22,6) 131.5282 calculate D2E/DX2 analytically ! ! D236 D(21,20,22,14) 79.0207 calculate D2E/DX2 analytically ! ! D237 D(21,20,22,18) 104.0989 calculate D2E/DX2 analytically ! ! D238 D(21,20,22,19) 103.5656 calculate D2E/DX2 analytically ! ! D239 D(21,20,22,23) 0.0035 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438231 -1.144398 -0.204898 2 6 0 1.437926 1.144621 -0.205262 3 8 0 1.967645 0.000275 0.392639 4 8 0 1.817052 2.239304 0.071968 5 8 0 1.817739 -2.238982 0.072286 6 6 0 -0.941741 0.780209 1.441019 7 6 0 -0.941295 -0.778765 1.441796 8 1 0 0.010146 1.179188 1.755354 9 1 0 -1.670004 1.125013 2.167300 10 1 0 0.010731 -1.176785 1.757097 11 1 0 -1.669916 -1.123150 2.167912 12 6 0 -2.297714 -0.699793 -0.654166 13 1 0 -2.851863 -1.226784 -1.407060 14 6 0 -2.298331 0.697749 -0.654756 15 1 0 -2.853004 1.223553 -1.408094 16 6 0 -1.372083 -1.363002 0.107670 17 1 0 -1.241644 -2.422981 -0.005715 18 6 0 -1.373427 1.362715 0.106460 19 1 0 -1.244461 2.422718 -0.008070 20 6 0 0.385779 -0.686669 -1.141973 21 1 0 0.076032 -1.320770 -1.937328 22 6 0 0.385745 0.686500 -1.142330 23 1 0 0.075953 1.320224 -1.937906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289019 0.000000 3 O 1.395567 1.395570 0.000000 4 O 3.416080 1.191186 2.266883 0.000000 5 O 1.191206 3.416147 2.267018 4.478286 0.000000 6 C 3.475258 2.916479 3.189345 3.407961 4.313198 7 C 2.916750 3.474609 3.188976 4.312035 3.408821 8 H 3.358730 2.425647 2.660570 2.687479 4.217108 9 H 4.520915 3.910072 4.200827 4.218011 5.279195 10 H 2.426567 3.358074 2.660212 4.215699 2.689262 11 H 3.910404 4.520334 4.200658 5.278070 4.219060 12 C 3.789037 4.190273 4.447379 5.108509 4.453514 13 H 4.456107 5.046798 5.288880 6.000005 5.001819 14 C 4.190200 3.789638 4.447702 4.454312 5.108328 15 H 5.046739 4.457030 5.289396 5.003175 5.999709 16 C 2.836080 3.779186 3.618496 4.811285 3.308105 17 H 2.975933 4.466285 4.041088 5.576608 3.065903 18 C 3.779944 2.836977 3.619517 3.308890 4.812165 19 H 4.467650 2.977854 4.043071 3.068046 5.578080 20 C 1.481648 2.310425 2.308512 3.476135 2.436106 21 H 2.210884 3.306503 3.279040 4.443259 2.813397 22 C 2.310561 1.481572 2.308558 2.436054 3.476254 23 H 3.306581 2.210851 3.279055 2.813490 4.443269 6 7 8 9 10 6 C 0.000000 7 C 1.558974 0.000000 8 H 1.078925 2.199350 0.000000 9 H 1.084777 2.163734 1.730762 0.000000 10 H 2.199303 1.078976 2.355974 2.879481 0.000000 11 H 2.163651 1.084774 2.879856 2.248163 1.730959 12 C 2.901529 2.497832 3.829174 3.418275 3.372036 13 H 3.973429 3.459331 4.897005 4.438895 4.267181 14 C 2.497881 2.901236 3.371866 2.922559 3.829188 15 H 3.459324 3.973132 4.266966 3.767312 4.897043 16 C 2.560540 1.518816 3.329887 3.243617 2.160431 17 H 3.527521 2.211096 4.200472 4.182553 2.495787 18 C 1.518787 2.560429 2.160280 2.095596 3.330099 19 H 2.211184 3.527537 2.496011 2.568533 4.200922 20 C 3.253596 2.906109 3.466558 4.296478 2.964031 21 H 4.106483 3.570322 4.459824 5.087088 3.697806 22 C 2.905975 3.253574 2.963172 3.920720 3.466864 23 H 3.569937 4.106450 3.696538 4.465332 4.460085 11 12 13 14 15 11 H 0.000000 12 C 2.921898 0.000000 13 H 3.766718 1.073150 0.000000 14 C 3.417314 1.397542 2.139202 0.000000 15 H 4.437852 2.139162 2.450337 1.073150 0.000000 16 C 2.095431 1.370049 2.121959 2.384517 3.343790 17 H 2.568586 2.122534 2.446929 3.358094 4.226152 18 C 3.242995 2.384701 3.343953 1.370065 2.121883 19 H 4.181996 3.358103 4.226083 2.122348 2.446523 20 C 3.920681 2.727501 3.293072 3.059157 3.769547 21 H 4.465466 2.768896 2.977010 3.370016 3.915727 22 C 4.296310 3.059586 3.769992 2.728025 3.293714 23 H 5.086834 3.370868 3.916778 2.769688 2.978059 16 17 18 19 20 16 C 0.000000 17 H 1.073977 0.000000 18 C 2.725718 3.789650 0.000000 19 H 3.789638 4.845700 1.073944 0.000000 20 C 2.260335 2.637113 2.975461 3.689405 0.000000 21 H 2.506160 2.585008 3.671388 4.413552 1.063305 22 C 2.975385 3.689060 2.260847 2.637910 1.373169 23 H 3.671633 4.413729 2.506380 2.585199 2.181083 21 22 23 21 H 0.000000 22 C 2.181072 0.000000 23 H 2.640994 1.063258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438231 -1.144399 -0.204898 2 6 0 1.437926 1.144620 -0.205262 3 8 0 1.967645 0.000274 0.392639 4 8 0 1.817053 2.239303 0.071968 5 8 0 1.817738 -2.238983 0.072286 6 6 0 -0.941741 0.780209 1.441019 7 6 0 -0.941295 -0.778765 1.441796 8 1 0 0.010147 1.179188 1.755354 9 1 0 -1.670004 1.125014 2.167300 10 1 0 0.010731 -1.176785 1.757097 11 1 0 -1.669916 -1.123149 2.167912 12 6 0 -2.297714 -0.699792 -0.654166 13 1 0 -2.851863 -1.226783 -1.407060 14 6 0 -2.298331 0.697750 -0.654756 15 1 0 -2.853003 1.223554 -1.408094 16 6 0 -1.372084 -1.363001 0.107670 17 1 0 -1.241645 -2.422981 -0.005715 18 6 0 -1.373426 1.362716 0.106460 19 1 0 -1.244460 2.422718 -0.008070 20 6 0 0.385779 -0.686669 -1.141973 21 1 0 0.076031 -1.320770 -1.937328 22 6 0 0.385745 0.686500 -1.142330 23 1 0 0.075954 1.320224 -1.937906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022972 0.9007204 0.6864609 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2534729103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591111 A.U. after 16 cycles Convg = 0.3978D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.32D-01 9.81D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 2.77D-02 4.98D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 4.37D-04 3.10D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 6.25D-06 3.68D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 5.25D-08 2.61D-05. 27 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 4.18D-10 2.69D-06. 1 vectors produced by pass 6 Test12= 5.87D-11 1.39D-07 XBig12= 3.03D-12 2.42D-07. Inverted reduced A of dimension 358 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52374 -20.47534 -20.47484 -11.35485 -11.35393 Alpha occ. eigenvalues -- -11.22302 -11.22232 -11.22170 -11.22134 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19403 -11.19367 -1.50653 -1.44276 Alpha occ. eigenvalues -- -1.39047 -1.17840 -1.11758 -1.04656 -1.04305 Alpha occ. eigenvalues -- -0.94129 -0.87698 -0.84843 -0.83769 -0.79469 Alpha occ. eigenvalues -- -0.73202 -0.70680 -0.69602 -0.69209 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61803 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57841 -0.57401 -0.57258 -0.51826 -0.51783 Alpha occ. eigenvalues -- -0.49787 -0.48471 -0.47217 -0.46048 -0.44076 Alpha occ. eigenvalues -- -0.35525 -0.32325 Alpha virt. eigenvalues -- 0.05808 0.09590 0.21741 0.22483 0.23861 Alpha virt. eigenvalues -- 0.27486 0.28344 0.28731 0.30202 0.30690 Alpha virt. eigenvalues -- 0.33304 0.33923 0.35535 0.36077 0.38310 Alpha virt. eigenvalues -- 0.38934 0.40577 0.41110 0.42102 0.44811 Alpha virt. eigenvalues -- 0.47681 0.49051 0.56534 0.57756 0.64789 Alpha virt. eigenvalues -- 0.67550 0.68325 0.72606 0.83605 0.88135 Alpha virt. eigenvalues -- 0.89025 0.90476 0.93511 0.94385 0.98049 Alpha virt. eigenvalues -- 0.98421 1.00142 1.01706 1.03176 1.03628 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07979 1.10517 1.11753 Alpha virt. eigenvalues -- 1.13160 1.16326 1.18565 1.21670 1.23286 Alpha virt. eigenvalues -- 1.26240 1.26630 1.29428 1.29753 1.30149 Alpha virt. eigenvalues -- 1.32040 1.33760 1.34168 1.35387 1.38446 Alpha virt. eigenvalues -- 1.40049 1.42167 1.43182 1.50874 1.54289 Alpha virt. eigenvalues -- 1.60821 1.64321 1.70221 1.76957 1.77238 Alpha virt. eigenvalues -- 1.82419 1.88873 1.90563 1.93176 1.93628 Alpha virt. eigenvalues -- 1.96269 1.96589 2.00681 2.02861 2.09142 Alpha virt. eigenvalues -- 2.14234 2.16484 2.32305 2.43098 2.51563 Alpha virt. eigenvalues -- 2.63996 3.29703 3.57290 3.74179 3.96324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.406618 -0.082169 0.185071 -0.001272 0.565212 0.002127 2 C -0.082169 4.406673 0.185106 0.565191 -0.001273 -0.018062 3 O 0.185071 0.185106 8.639813 -0.045021 -0.044999 0.000839 4 O -0.001272 0.565191 -0.045021 8.142160 -0.000001 -0.002747 5 O 0.565212 -0.001273 -0.044999 -0.000001 8.142113 0.000035 6 C 0.002127 -0.018062 0.000839 -0.002747 0.000035 5.494777 7 C -0.018032 0.002127 0.000844 0.000035 -0.002734 0.219379 8 H -0.000184 0.002835 0.000581 0.003017 -0.000009 0.380039 9 H 0.000004 0.000034 0.000026 -0.000020 0.000000 0.396840 10 H 0.002822 -0.000185 0.000595 -0.000009 0.002988 -0.032861 11 H 0.000034 0.000004 0.000026 0.000000 -0.000020 -0.043395 12 C 0.000026 0.000285 -0.000014 0.000002 0.000030 0.009939 13 H -0.000020 0.000002 0.000000 0.000000 0.000000 -0.000001 14 C 0.000285 0.000027 -0.000014 0.000030 0.000002 -0.105615 15 H 0.000002 -0.000020 0.000000 0.000000 0.000000 0.001922 16 C -0.005697 0.001197 -0.000443 0.000001 -0.000239 -0.063607 17 H 0.000764 -0.000021 0.000022 0.000000 0.001411 0.002203 18 C 0.001196 -0.005641 -0.000439 -0.000234 0.000001 0.263972 19 H -0.000021 0.000759 0.000022 0.001398 0.000000 -0.033031 20 C 0.145330 -0.075662 -0.104287 0.003660 -0.082063 -0.002607 21 H -0.025840 0.002258 0.001394 -0.000003 -0.000910 0.000012 22 C -0.075615 0.145331 -0.104306 -0.082065 0.003661 -0.015603 23 H 0.002257 -0.025840 0.001393 -0.000911 -0.000003 0.000205 7 8 9 10 11 12 1 C -0.018032 -0.000184 0.000004 0.002822 0.000034 0.000026 2 C 0.002127 0.002835 0.000034 -0.000185 0.000004 0.000285 3 O 0.000844 0.000581 0.000026 0.000595 0.000026 -0.000014 4 O 0.000035 0.003017 -0.000020 -0.000009 0.000000 0.000002 5 O -0.002734 -0.000009 0.000000 0.002988 -0.000020 0.000030 6 C 0.219379 0.380039 0.396840 -0.032861 -0.043395 0.009939 7 C 5.494712 -0.032853 -0.043379 0.380085 0.396823 -0.105645 8 H -0.032853 0.457568 -0.025192 -0.004038 0.001859 -0.000265 9 H -0.043379 -0.025192 0.472145 0.001857 -0.006035 0.000166 10 H 0.380085 -0.004038 0.001857 0.457510 -0.025161 0.003846 11 H 0.396823 0.001859 -0.006035 -0.025161 0.472156 -0.001974 12 C -0.105645 -0.000265 0.000166 0.003846 -0.001974 5.267064 13 H 0.001922 0.000001 -0.000006 -0.000026 -0.000026 0.404823 14 C 0.009926 0.003846 -0.001967 -0.000265 0.000169 0.422044 15 H 0.000000 -0.000026 -0.000026 0.000001 -0.000006 -0.034959 16 C 0.263965 0.002903 0.003715 -0.042821 -0.053596 0.441477 17 H -0.033046 -0.000038 -0.000021 -0.000602 -0.000869 -0.036338 18 C -0.063621 -0.042845 -0.053568 0.002904 0.003716 -0.103341 19 H 0.002203 -0.000601 -0.000869 -0.000038 -0.000021 0.003159 20 C -0.015604 0.000572 -0.000019 -0.004767 0.001204 -0.026811 21 H 0.000206 -0.000008 0.000001 0.000035 0.000001 -0.005101 22 C -0.002610 -0.004791 0.001203 0.000573 -0.000019 -0.030572 23 H 0.000012 0.000035 0.000001 -0.000008 0.000001 -0.000014 13 14 15 16 17 18 1 C -0.000020 0.000285 0.000002 -0.005697 0.000764 0.001196 2 C 0.000002 0.000027 -0.000020 0.001197 -0.000021 -0.005641 3 O 0.000000 -0.000014 0.000000 -0.000443 0.000022 -0.000439 4 O 0.000000 0.000030 0.000000 0.000001 0.000000 -0.000234 5 O 0.000000 0.000002 0.000000 -0.000239 0.001411 0.000001 6 C -0.000001 -0.105615 0.001922 -0.063607 0.002203 0.263972 7 C 0.001922 0.009926 0.000000 0.263965 -0.033046 -0.063621 8 H 0.000001 0.003846 -0.000026 0.002903 -0.000038 -0.042845 9 H -0.000006 -0.001967 -0.000026 0.003715 -0.000021 -0.053568 10 H -0.000026 -0.000265 0.000001 -0.042821 -0.000602 0.002904 11 H -0.000026 0.000169 -0.000006 -0.053596 -0.000869 0.003716 12 C 0.404823 0.422044 -0.034959 0.441477 -0.036338 -0.103341 13 H 0.422446 -0.034951 -0.001637 -0.036913 -0.002020 0.002527 14 C -0.034951 5.267095 0.404826 -0.103405 0.003160 0.441527 15 H -0.001637 0.404826 0.422484 0.002529 -0.000032 -0.036924 16 C -0.036913 -0.103405 0.002529 5.466383 0.397106 -0.041930 17 H -0.002020 0.003160 -0.000032 0.397106 0.415074 0.000028 18 C 0.002527 0.441527 -0.036924 -0.041930 0.000028 5.465967 19 H -0.000032 -0.036379 -0.002021 0.000028 0.000001 0.397148 20 C 0.000893 -0.030595 -0.000005 0.046141 -0.009934 -0.019623 21 H 0.000138 -0.000014 0.000000 -0.009614 0.000216 0.000604 22 C -0.000005 -0.026768 0.000893 -0.019634 0.000446 0.046148 23 H 0.000000 -0.005087 0.000138 0.000604 -0.000007 -0.009590 19 20 21 22 23 1 C -0.000021 0.145330 -0.025840 -0.075615 0.002257 2 C 0.000759 -0.075662 0.002258 0.145331 -0.025840 3 O 0.000022 -0.104287 0.001394 -0.104306 0.001393 4 O 0.001398 0.003660 -0.000003 -0.082065 -0.000911 5 O 0.000000 -0.082063 -0.000910 0.003661 -0.000003 6 C -0.033031 -0.002607 0.000012 -0.015603 0.000205 7 C 0.002203 -0.015604 0.000206 -0.002610 0.000012 8 H -0.000601 0.000572 -0.000008 -0.004791 0.000035 9 H -0.000869 -0.000019 0.000001 0.001203 0.000001 10 H -0.000038 -0.004767 0.000035 0.000573 -0.000008 11 H -0.000021 0.001204 0.000001 -0.000019 0.000001 12 C 0.003159 -0.026811 -0.005101 -0.030572 -0.000014 13 H -0.000032 0.000893 0.000138 -0.000005 0.000000 14 C -0.036379 -0.030595 -0.000014 -0.026768 -0.005087 15 H -0.002021 -0.000005 0.000000 0.000893 0.000138 16 C 0.000028 0.046141 -0.009614 -0.019634 0.000604 17 H 0.000001 -0.009934 0.000216 0.000446 -0.000007 18 C 0.397148 -0.019623 0.000604 0.046148 -0.009590 19 H 0.415112 0.000444 -0.000007 -0.009898 0.000215 20 C 0.000444 5.966526 0.395167 0.187469 -0.024587 21 H -0.000007 0.395167 0.378476 -0.024587 -0.000122 22 C -0.009898 0.187469 -0.024587 5.966400 0.395179 23 H 0.000215 -0.024587 -0.000122 0.395179 0.378431 Mulliken atomic charges: 1 1 C 0.897102 2 C 0.897043 3 O -0.716211 4 O -0.583212 5 O -0.583201 6 C -0.454761 7 C -0.454715 8 H 0.257593 9 H 0.255109 10 H 0.257568 11 H 0.255130 12 C -0.207825 13 H 0.242884 14 C -0.207878 15 H 0.242861 16 C -0.248151 17 H 0.262498 18 C -0.247985 19 H 0.262428 20 C -0.350842 21 H 0.287697 22 C -0.350830 23 H 0.287697 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.897102 2 C 0.897043 3 O -0.716211 4 O -0.583212 5 O -0.583201 6 C 0.057941 7 C 0.057983 12 C 0.035059 14 C 0.034983 16 C 0.014347 18 C 0.014443 20 C -0.063145 22 C -0.063132 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.107355 2 C -0.107255 3 O -0.539081 4 O 0.232767 5 O 0.232911 6 C -0.979214 7 C -0.979194 8 H 0.384141 9 H 0.615323 10 H 0.384195 11 H 0.615233 12 C -0.695773 13 H 0.699752 14 C -0.695930 15 H 0.699739 16 C -0.545294 17 H 0.576405 18 C -0.545791 19 H 0.576727 20 C -0.544871 21 H 0.633783 22 C -0.545056 23 H 0.633837 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.107355 2 C -0.107255 3 O -0.539081 4 O 0.232767 5 O 0.232911 6 C 0.020250 7 C 0.020235 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.003979 13 H 0.000000 14 C 0.003809 15 H 0.000000 16 C 0.031111 17 H 0.000000 18 C 0.030936 19 H 0.000000 20 C 0.088913 21 H 0.000000 22 C 0.088781 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.7061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5125 Y= -0.0012 Z= -2.2069 Tot= 5.9379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0141 YY= -84.6374 ZZ= -70.1078 XY= -0.0007 XZ= -2.0886 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7610 YY= -4.3843 ZZ= 10.1453 XY= -0.0007 XZ= -2.0886 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5605 YYY= -0.0087 ZZZ= 1.6712 XYY= -30.7324 XXY= 0.0104 XXZ= -14.3797 XZZ= -0.5368 YZZ= 0.0026 YYZ= -5.9613 XYZ= -0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.9663 YYYY= -857.6442 ZZZZ= -408.6923 XXXY= 0.0199 XXXZ= 12.8982 YYYX= -0.0174 YYYZ= 0.0062 ZZZX= 7.5764 ZZZY= -0.0016 XXYY= -375.5063 XXZZ= -245.9652 YYZZ= -186.0691 XXYZ= 0.0135 YYXZ= 0.9494 ZZXY= -0.0019 N-N= 8.242534729103D+02 E-N=-3.065626823413D+03 KE= 6.044407116837D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.868 0.007 122.587 7.894 -0.005 70.671 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017739 -0.000020825 -0.000023039 2 6 -0.000022385 0.000034314 0.000016073 3 8 -0.000077445 -0.000036105 -0.000077828 4 8 -0.000022723 -0.000032705 -0.000025617 5 8 -0.000042227 0.000089174 -0.000010938 6 6 -0.000013635 -0.000052009 0.000017386 7 6 -0.000009104 0.000072609 0.000021332 8 1 0.000047480 -0.000006293 0.000006692 9 1 -0.000023201 -0.000015620 -0.000015032 10 1 0.000013751 0.000008387 -0.000007541 11 1 0.000002156 0.000002119 0.000003217 12 6 0.000014154 -0.000002326 -0.000020476 13 1 -0.000003837 -0.000001223 0.000004463 14 6 -0.000011107 0.000043554 -0.000027171 15 1 -0.000008223 0.000000640 0.000001928 16 6 0.000062597 0.000010330 0.000027205 17 1 -0.000022142 -0.000001712 -0.000020112 18 6 0.000003663 -0.000069850 0.000010136 19 1 0.000013866 0.000021920 -0.000010459 20 6 0.000071973 -0.000036521 0.000066615 21 1 0.000004787 -0.000002155 -0.000010847 22 6 0.000049620 -0.000026931 0.000109815 23 1 -0.000010279 0.000021230 -0.000035801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109815 RMS 0.000034989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076089 RMS 0.000009568 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01871 0.00017 0.00114 0.00273 0.00274 Eigenvalues --- 0.00363 0.00426 0.00428 0.00725 0.00756 Eigenvalues --- 0.00779 0.00965 0.00975 0.01194 0.01225 Eigenvalues --- 0.01269 0.01430 0.01462 0.01654 0.01660 Eigenvalues --- 0.01734 0.01757 0.02032 0.02066 0.02178 Eigenvalues --- 0.02358 0.02858 0.02910 0.02984 0.03368 Eigenvalues --- 0.03625 0.04305 0.04309 0.04980 0.05817 Eigenvalues --- 0.06535 0.06952 0.07458 0.09056 0.10643 Eigenvalues --- 0.11163 0.11242 0.11288 0.15930 0.18862 Eigenvalues --- 0.20702 0.21384 0.22973 0.26047 0.28007 Eigenvalues --- 0.28124 0.29596 0.30440 0.30816 0.31324 Eigenvalues --- 0.34969 0.36596 0.37017 0.39645 0.39785 Eigenvalues --- 0.46637 0.80730 0.81864 Eigenvectors required to have negative eigenvalues: R36 R40 R42 R38 R37 1 0.31608 0.31599 0.22369 0.22367 0.16552 R41 R11 R5 R25 R21 1 0.16546 0.16415 0.16405 0.16385 0.16378 RFO step: Lambda0=1.094304542D-08 Lambda=-2.96860521D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027134 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 -0.00004 0.00000 -0.00009 -0.00009 2.63715 R2 2.25105 -0.00008 0.00000 -0.00007 -0.00007 2.25098 R3 5.51186 0.00000 0.00000 -0.00087 -0.00087 5.51099 R4 4.58555 0.00001 0.00000 -0.00134 -0.00134 4.58421 R5 5.35941 -0.00003 0.00000 -0.00001 -0.00001 5.35941 R6 2.79991 -0.00007 0.00000 -0.00040 -0.00040 2.79951 R7 2.63725 -0.00003 0.00000 -0.00010 -0.00010 2.63715 R8 2.25102 -0.00003 0.00000 -0.00004 -0.00004 2.25098 R9 5.51135 0.00000 0.00000 -0.00036 -0.00036 5.51099 R10 4.58381 0.00000 0.00000 0.00040 0.00040 4.58421 R11 5.36111 -0.00002 0.00000 -0.00169 -0.00169 5.35942 R12 2.79977 -0.00005 0.00000 -0.00025 -0.00025 2.79951 R13 5.02775 -0.00002 0.00000 -0.00139 -0.00139 5.02636 R14 5.02707 -0.00002 0.00000 -0.00075 -0.00075 5.02633 R15 5.07860 -0.00001 0.00000 0.00070 0.00070 5.07930 R16 5.08197 -0.00002 0.00000 -0.00265 -0.00265 5.07932 R17 2.94603 -0.00006 0.00000 -0.00028 -0.00028 2.94575 R18 2.03887 0.00002 0.00000 0.00010 0.00010 2.03897 R19 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R20 2.87009 0.00001 0.00000 0.00006 0.00006 2.87016 R21 5.49150 -0.00001 0.00000 0.00060 0.00060 5.49210 R22 2.03897 -0.00001 0.00000 0.00000 0.00000 2.03897 R23 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R24 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R25 5.49175 0.00000 0.00000 0.00035 0.00035 5.49210 R26 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R27 2.64097 0.00000 0.00000 0.00009 0.00009 2.64107 R28 2.58902 0.00000 0.00000 -0.00002 -0.00002 2.58899 R29 5.15423 0.00000 0.00000 0.00042 0.00042 5.15465 R30 5.23246 0.00000 0.00000 0.00073 0.00073 5.23318 R31 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R32 2.58905 -0.00001 0.00000 -0.00006 -0.00006 2.58899 R33 5.15522 0.00001 0.00000 -0.00057 -0.00057 5.15465 R34 5.23395 0.00000 0.00000 -0.00076 -0.00076 5.23319 R35 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R36 4.27141 0.00000 0.00000 0.00074 0.00074 4.27215 R37 4.73596 0.00000 0.00000 0.00063 0.00063 4.73658 R38 4.98342 0.00000 0.00000 0.00083 0.00083 4.98425 R39 2.02946 0.00002 0.00000 0.00007 0.00007 2.02953 R40 4.27238 0.00000 0.00000 -0.00023 -0.00023 4.27216 R41 4.73637 0.00001 0.00000 0.00021 0.00021 4.73658 R42 4.98493 0.00000 0.00000 -0.00067 -0.00067 4.98425 R43 2.00935 0.00000 0.00000 0.00001 0.00001 2.00937 R44 2.59491 -0.00001 0.00000 -0.00007 -0.00007 2.59484 R45 2.00927 0.00003 0.00000 0.00010 0.00010 2.00937 A1 2.13318 0.00000 0.00000 -0.00005 -0.00005 2.13313 A2 1.53572 0.00000 0.00000 0.00001 0.00001 1.53573 A3 1.97354 0.00000 0.00000 -0.00007 -0.00007 1.97347 A4 1.86175 0.00000 0.00000 -0.00003 -0.00003 1.86172 A5 1.81701 0.00000 0.00000 -0.00054 -0.00054 1.81647 A6 1.79182 0.00000 0.00000 -0.00020 -0.00020 1.79161 A7 2.28809 0.00000 0.00000 0.00008 0.00008 2.28816 A8 0.83244 0.00000 0.00000 0.00006 0.00006 0.83250 A9 1.66858 0.00000 0.00000 0.00046 0.00046 1.66904 A10 2.13298 0.00001 0.00000 0.00015 0.00015 2.13313 A11 1.53620 0.00000 0.00000 -0.00046 -0.00046 1.53574 A12 1.97372 0.00000 0.00000 -0.00025 -0.00025 1.97347 A13 1.86188 -0.00001 0.00000 -0.00016 -0.00016 1.86172 A14 1.81641 0.00000 0.00000 0.00006 0.00006 1.81647 A15 1.79177 0.00000 0.00000 -0.00016 -0.00016 1.79161 A16 2.28815 0.00000 0.00000 0.00001 0.00001 2.28816 A17 0.83226 0.00001 0.00000 0.00024 0.00024 0.83250 A18 1.66856 0.00001 0.00000 0.00048 0.00048 1.66904 A19 1.92318 0.00001 0.00000 0.00010 0.00010 1.92328 A20 1.87931 0.00001 0.00000 0.00011 0.00011 1.87942 A21 1.87899 0.00000 0.00000 0.00042 0.00042 1.87942 A22 0.91741 -0.00001 0.00000 0.00010 0.00010 0.91751 A23 1.69612 0.00000 0.00000 0.00019 0.00019 1.69631 A24 2.65942 0.00001 0.00000 0.00011 0.00011 2.65954 A25 1.94915 0.00000 0.00000 -0.00013 -0.00013 1.94903 A26 1.89412 -0.00001 0.00000 -0.00004 -0.00004 1.89408 A27 1.96498 0.00000 0.00000 0.00006 0.00006 1.96504 A28 1.53886 0.00000 0.00000 -0.00001 -0.00001 1.53884 A29 1.85428 0.00001 0.00000 0.00024 0.00024 1.85452 A30 1.94436 -0.00001 0.00000 0.00008 0.00008 1.94444 A31 1.43830 -0.00001 0.00000 0.00036 0.00036 1.43866 A32 1.84999 0.00000 0.00000 -0.00021 -0.00021 1.84978 A33 2.71922 0.00000 0.00000 -0.00038 -0.00038 2.71884 A34 1.69643 0.00000 0.00000 -0.00011 -0.00011 1.69632 A35 2.65960 0.00001 0.00000 -0.00007 -0.00007 2.65953 A36 1.94904 0.00000 0.00000 -0.00001 -0.00001 1.94903 A37 1.89401 -0.00001 0.00000 0.00007 0.00007 1.89408 A38 1.96508 0.00001 0.00000 -0.00004 -0.00004 1.96504 A39 1.53879 0.00001 0.00000 0.00006 0.00006 1.53885 A40 1.85452 0.00001 0.00000 -0.00001 -0.00001 1.85452 A41 1.94448 -0.00001 0.00000 -0.00004 -0.00004 1.94444 A42 1.43899 -0.00001 0.00000 -0.00033 -0.00033 1.43866 A43 1.84974 0.00001 0.00000 0.00004 0.00004 1.84978 A44 2.71871 0.00001 0.00000 0.00013 0.00013 2.71884 A45 0.87538 -0.00001 0.00000 0.00007 0.00007 0.87545 A46 1.91350 -0.00001 0.00000 -0.00014 -0.00014 1.91336 A47 2.16103 -0.00001 0.00000 -0.00075 -0.00075 2.16029 A48 0.87517 -0.00002 0.00000 0.00028 0.00028 0.87545 A49 1.91343 0.00000 0.00000 -0.00005 -0.00005 1.91337 A50 2.15976 -0.00001 0.00000 0.00052 0.00052 2.16028 A51 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A52 2.09587 0.00000 0.00000 -0.00004 -0.00004 2.09583 A53 1.96593 0.00000 0.00000 0.00003 0.00003 1.96596 A54 1.57823 0.00000 0.00000 0.00008 0.00008 1.57831 A55 2.07671 0.00000 0.00000 0.00007 0.00007 2.07678 A56 1.56634 0.00000 0.00000 -0.00003 -0.00003 1.56631 A57 1.79718 0.00000 0.00000 0.00004 0.00004 1.79722 A58 2.08345 0.00000 0.00000 0.00007 0.00007 2.08352 A59 2.07695 -0.00001 0.00000 -0.00018 -0.00018 2.07678 A60 1.56631 -0.00001 0.00000 0.00000 0.00000 1.56631 A61 1.79729 0.00000 0.00000 -0.00007 -0.00007 1.79722 A62 2.09572 0.00001 0.00000 0.00011 0.00011 2.09583 A63 1.96611 0.00001 0.00000 -0.00014 -0.00014 1.96596 A64 1.57854 0.00000 0.00000 -0.00023 -0.00023 1.57831 A65 2.17838 -0.00001 0.00000 -0.00023 -0.00023 2.17815 A66 1.51486 0.00001 0.00000 0.00049 0.00049 1.51534 A67 0.84490 -0.00001 0.00000 -0.00007 -0.00007 0.84483 A68 2.08733 0.00000 0.00000 0.00013 0.00013 2.08745 A69 2.02410 0.00001 0.00000 0.00018 0.00018 2.02428 A70 2.14885 0.00000 0.00000 -0.00024 -0.00024 2.14861 A71 2.09569 -0.00001 0.00000 -0.00025 -0.00025 2.09544 A72 1.43064 0.00000 0.00000 -0.00009 -0.00009 1.43056 A73 2.17806 0.00000 0.00000 0.00009 0.00009 2.17815 A74 1.51593 0.00000 0.00000 -0.00058 -0.00058 1.51535 A75 0.84467 0.00000 0.00000 0.00017 0.00017 0.84483 A76 2.08741 0.00000 0.00000 0.00004 0.00004 2.08745 A77 2.02431 0.00000 0.00000 -0.00003 -0.00003 2.02428 A78 2.14821 0.00000 0.00000 0.00040 0.00040 2.14861 A79 2.09540 0.00000 0.00000 0.00004 0.00004 2.09544 A80 1.43064 -0.00001 0.00000 -0.00009 -0.00009 1.43055 A81 2.19477 0.00001 0.00000 -0.00029 -0.00029 2.19448 A82 1.53323 0.00001 0.00000 0.00016 0.00016 1.53340 A83 2.08952 0.00000 0.00000 0.00018 0.00018 2.08969 A84 1.88506 0.00000 0.00000 0.00001 0.00001 1.88507 A85 0.91670 0.00000 0.00000 -0.00004 -0.00004 0.91666 A86 0.81516 0.00000 0.00000 -0.00004 -0.00004 0.81512 A87 2.10960 0.00000 0.00000 -0.00011 -0.00011 2.10950 A88 1.60271 -0.00001 0.00000 0.00003 0.00003 1.60275 A89 0.81290 0.00000 0.00000 -0.00017 -0.00017 0.81273 A90 1.57563 0.00000 0.00000 -0.00035 -0.00035 1.57528 A91 1.87480 0.00000 0.00000 -0.00023 -0.00023 1.87457 A92 1.31799 0.00000 0.00000 -0.00018 -0.00018 1.31781 A93 2.28963 0.00000 0.00000 -0.00031 -0.00031 2.28932 A94 2.20949 0.00000 0.00000 0.00002 0.00002 2.20951 A95 2.19496 0.00001 0.00000 -0.00048 -0.00048 2.19448 A96 1.53420 0.00000 0.00000 -0.00080 -0.00080 1.53340 A97 1.88497 0.00000 0.00000 0.00010 0.00010 1.88507 A98 2.08963 0.00000 0.00000 0.00006 0.00006 2.08969 A99 0.91666 0.00000 0.00000 0.00000 0.00000 0.91666 A100 0.81513 0.00001 0.00000 -0.00001 -0.00001 0.81512 A101 1.60283 0.00000 0.00000 -0.00008 -0.00008 1.60275 A102 2.10930 0.00000 0.00000 0.00019 0.00019 2.10949 A103 0.81262 0.00000 0.00000 0.00011 0.00011 0.81273 A104 1.57490 0.00000 0.00000 0.00038 0.00038 1.57528 A105 1.87441 0.00000 0.00000 0.00016 0.00016 1.87457 A106 2.28907 0.00000 0.00000 0.00026 0.00026 2.28932 A107 1.31748 0.00000 0.00000 0.00032 0.00032 1.31780 A108 2.20958 0.00000 0.00000 -0.00007 -0.00007 2.20951 D1 3.04195 0.00000 0.00000 0.00034 0.00034 3.04229 D2 -2.03445 0.00001 0.00000 0.00106 0.00106 -2.03340 D3 -1.40103 0.00000 0.00000 -0.00029 -0.00029 -1.40132 D4 -0.19425 0.00001 0.00000 0.00042 0.00042 -0.19383 D5 -1.08786 0.00000 0.00000 -0.00008 -0.00008 -1.08794 D6 0.11892 0.00001 0.00000 0.00063 0.00063 0.11956 D7 -0.11746 0.00000 0.00000 0.00018 0.00018 -0.11728 D8 1.08932 0.00001 0.00000 0.00089 0.00089 1.09022 D9 0.60502 0.00000 0.00000 -0.00040 -0.00040 0.60463 D10 -2.16581 -0.00001 0.00000 0.00021 0.00021 -2.16560 D11 2.74780 0.00000 0.00000 -0.00051 -0.00051 2.74730 D12 -0.02303 0.00000 0.00000 0.00010 0.00010 -0.02293 D13 1.40264 0.00001 0.00000 -0.00052 -0.00052 1.40213 D14 -2.70035 0.00000 0.00000 -0.00054 -0.00054 -2.70089 D15 2.14985 0.00001 0.00000 0.00002 0.00002 2.14986 D16 -2.54861 0.00001 0.00000 -0.00079 -0.00079 -2.54940 D17 -0.36842 0.00000 0.00000 -0.00082 -0.00082 -0.36923 D18 -1.80140 0.00001 0.00000 -0.00026 -0.00026 -1.80167 D19 2.38814 0.00000 0.00000 -0.00003 -0.00003 2.38811 D20 -1.71485 -0.00001 0.00000 -0.00005 -0.00005 -1.71491 D21 3.13534 0.00000 0.00000 0.00050 0.00050 3.13585 D22 -1.74271 0.00000 0.00000 0.00034 0.00034 -1.74237 D23 -2.24878 0.00000 0.00000 0.00000 0.00000 -2.24878 D24 2.77845 0.00000 0.00000 0.00015 0.00015 2.77860 D25 0.07072 0.00000 0.00000 -0.00027 -0.00027 0.07046 D26 1.37889 0.00000 0.00000 0.00015 0.00015 1.37904 D27 0.87281 0.00000 0.00000 -0.00019 -0.00019 0.87262 D28 -0.38314 0.00000 0.00000 -0.00003 -0.00003 -0.38318 D29 -3.09087 0.00000 0.00000 -0.00045 -0.00045 -3.09132 D30 -0.26021 0.00000 0.00000 0.00066 0.00066 -0.25955 D31 -0.76629 0.00000 0.00000 0.00032 0.00032 -0.76596 D32 -2.02224 -0.00001 0.00000 0.00048 0.00048 -2.02177 D33 1.55322 0.00000 0.00000 0.00006 0.00006 1.55328 D34 -3.04229 0.00000 0.00000 -0.00001 -0.00001 -3.04229 D35 2.03324 -0.00001 0.00000 0.00015 0.00015 2.03339 D36 1.40112 0.00000 0.00000 0.00020 0.00020 1.40133 D37 0.19347 -0.00001 0.00000 0.00035 0.00035 0.19382 D38 1.08758 0.00000 0.00000 0.00036 0.00036 1.08794 D39 -0.12007 -0.00002 0.00000 0.00051 0.00051 -0.11957 D40 0.11732 0.00000 0.00000 -0.00005 -0.00005 0.11728 D41 -1.09033 -0.00001 0.00000 0.00011 0.00011 -1.09023 D42 -0.60425 0.00001 0.00000 -0.00036 -0.00036 -0.60462 D43 2.16452 0.00001 0.00000 0.00108 0.00108 2.16560 D44 -2.74689 0.00000 0.00000 -0.00039 -0.00039 -2.74729 D45 0.02188 0.00000 0.00000 0.00105 0.00105 0.02293 D46 -1.40128 0.00000 0.00000 -0.00083 -0.00083 -1.40211 D47 2.70135 0.00000 0.00000 -0.00045 -0.00045 2.70090 D48 -2.14982 0.00000 0.00000 -0.00004 -0.00004 -2.14986 D49 2.55013 -0.00002 0.00000 -0.00072 -0.00072 2.54941 D50 0.36958 -0.00001 0.00000 -0.00034 -0.00034 0.36924 D51 1.80160 -0.00001 0.00000 0.00007 0.00007 1.80167 D52 -2.38791 -0.00001 0.00000 -0.00020 -0.00020 -2.38811 D53 1.71472 0.00000 0.00000 0.00018 0.00018 1.71490 D54 -3.13645 -0.00001 0.00000 0.00059 0.00059 -3.13586 D55 1.74215 0.00001 0.00000 0.00022 0.00022 1.74237 D56 2.24894 0.00001 0.00000 -0.00015 -0.00015 2.24879 D57 -0.07033 0.00000 0.00000 -0.00012 -0.00012 -0.07046 D58 -2.77833 0.00000 0.00000 -0.00027 -0.00027 -2.77860 D59 -1.37921 0.00000 0.00000 0.00017 0.00017 -1.37904 D60 -0.87243 0.00000 0.00000 -0.00019 -0.00019 -0.87262 D61 3.09149 -0.00001 0.00000 -0.00017 -0.00017 3.09132 D62 0.38350 0.00000 0.00000 -0.00032 -0.00032 0.38318 D63 0.25870 0.00001 0.00000 0.00083 0.00083 0.25953 D64 0.76549 0.00001 0.00000 0.00047 0.00047 0.76596 D65 -1.55378 0.00000 0.00000 0.00049 0.00049 -1.55329 D66 2.02141 0.00001 0.00000 0.00034 0.00034 2.02176 D67 -2.33265 0.00000 0.00000 -0.00001 -0.00001 -2.33266 D68 -0.27040 -0.00001 0.00000 -0.00088 -0.00088 -0.27128 D69 -2.97237 0.00000 0.00000 0.00056 0.00056 -2.97181 D70 -0.91011 0.00000 0.00000 -0.00031 -0.00031 -0.91042 D71 2.33265 0.00000 0.00000 0.00002 0.00002 2.33266 D72 0.27198 0.00001 0.00000 -0.00069 -0.00069 0.27129 D73 2.97112 0.00000 0.00000 0.00067 0.00067 2.97180 D74 0.91046 0.00001 0.00000 -0.00003 -0.00003 0.91043 D75 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D76 0.92480 0.00000 0.00000 -0.00005 -0.00005 0.92475 D77 2.96324 0.00000 0.00000 -0.00002 -0.00002 2.96322 D78 -1.27804 0.00001 0.00000 0.00005 0.00005 -1.27799 D79 -0.49116 0.00001 0.00000 0.00028 0.00028 -0.49088 D80 -0.92453 0.00000 0.00000 -0.00023 -0.00023 -0.92476 D81 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D82 2.03900 0.00000 0.00000 -0.00054 -0.00054 2.03846 D83 -2.20228 0.00001 0.00000 -0.00047 -0.00047 -2.20275 D84 -1.41540 0.00001 0.00000 -0.00023 -0.00023 -1.41563 D85 -2.96280 -0.00001 0.00000 -0.00042 -0.00042 -2.96322 D86 -2.03770 -0.00001 0.00000 -0.00076 -0.00076 -2.03847 D87 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D88 2.04264 0.00000 0.00000 -0.00066 -0.00066 2.04197 D89 2.82952 0.00000 0.00000 -0.00043 -0.00043 2.82909 D90 1.27817 -0.00001 0.00000 -0.00018 -0.00018 1.27799 D91 2.20326 -0.00001 0.00000 -0.00052 -0.00052 2.20274 D92 -2.04149 0.00000 0.00000 -0.00049 -0.00049 -2.04198 D93 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D94 0.78729 0.00000 0.00000 -0.00018 -0.00018 0.78711 D95 0.49071 -0.00001 0.00000 0.00016 0.00016 0.49087 D96 1.41580 -0.00001 0.00000 -0.00018 -0.00018 1.41563 D97 -2.82895 -0.00001 0.00000 -0.00015 -0.00015 -2.82910 D98 -0.78704 0.00000 0.00000 -0.00008 -0.00008 -0.78712 D99 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D100 0.86578 0.00001 0.00000 0.00055 0.00055 0.86633 D101 1.81811 0.00000 0.00000 0.00059 0.00059 1.81869 D102 2.92804 0.00000 0.00000 0.00058 0.00058 2.92862 D103 -2.40282 -0.00001 0.00000 0.00062 0.00062 -2.40220 D104 -1.34815 0.00001 0.00000 0.00051 0.00051 -1.34765 D105 -0.39583 0.00000 0.00000 0.00054 0.00054 -0.39529 D106 -0.61725 0.00001 0.00000 0.00040 0.00040 -0.61686 D107 0.33507 0.00000 0.00000 0.00044 0.00044 0.33550 D108 0.57301 0.00000 0.00000 0.00033 0.00033 0.57334 D109 -2.97711 0.00000 0.00000 0.00045 0.00045 -2.97665 D110 -1.27387 0.00000 0.00000 0.00054 0.00054 -1.27332 D111 2.77828 0.00000 0.00000 0.00027 0.00027 2.77855 D112 -0.77184 0.00000 0.00000 0.00040 0.00040 -0.77144 D113 0.93140 -0.00001 0.00000 0.00049 0.00049 0.93189 D114 -1.49526 0.00001 0.00000 0.00047 0.00047 -1.49479 D115 1.23780 0.00001 0.00000 0.00060 0.00060 1.23840 D116 2.94104 0.00000 0.00000 0.00069 0.00069 2.94173 D117 1.55174 0.00001 0.00000 0.00020 0.00020 1.55194 D118 2.63547 0.00000 0.00000 0.00037 0.00037 2.63584 D119 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00001 D120 2.36635 0.00000 0.00000 -0.00038 -0.00038 2.36597 D121 -2.77398 0.00001 0.00000 0.00005 0.00005 -2.77393 D122 -1.69025 0.00000 0.00000 0.00021 0.00021 -1.69003 D123 1.95781 0.00000 0.00000 -0.00049 -0.00049 1.95732 D124 -1.95936 0.00000 0.00000 -0.00054 -0.00054 -1.95990 D125 -0.80058 0.00001 0.00000 0.00120 0.00120 -0.79939 D126 0.28315 0.00000 0.00000 0.00136 0.00136 0.28451 D127 -2.35198 0.00000 0.00000 0.00066 0.00066 -2.35132 D128 0.01403 0.00000 0.00000 0.00062 0.00062 0.01465 D129 -0.86676 -0.00001 0.00000 0.00042 0.00042 -0.86634 D130 -1.81885 0.00001 0.00000 0.00014 0.00014 -1.81871 D131 -2.92897 0.00000 0.00000 0.00034 0.00035 -2.92863 D132 2.40213 0.00002 0.00000 0.00006 0.00006 2.40219 D133 1.34732 -0.00001 0.00000 0.00032 0.00032 1.34764 D134 0.39523 0.00001 0.00000 0.00004 0.00004 0.39527 D135 0.61651 -0.00001 0.00000 0.00035 0.00035 0.61685 D136 -0.33558 0.00001 0.00000 0.00006 0.00006 -0.33552 D137 -0.57375 0.00000 0.00000 0.00042 0.00042 -0.57333 D138 2.97632 0.00001 0.00000 0.00033 0.00033 2.97666 D139 1.27287 0.00000 0.00000 0.00046 0.00046 1.27332 D140 -2.77904 0.00000 0.00000 0.00050 0.00050 -2.77855 D141 0.77103 0.00001 0.00000 0.00041 0.00041 0.77144 D142 -0.93243 0.00000 0.00000 0.00053 0.00053 -0.93189 D143 1.49429 0.00000 0.00000 0.00050 0.00050 1.49480 D144 -1.23882 0.00000 0.00000 0.00042 0.00042 -1.23840 D145 -2.94228 0.00000 0.00000 0.00054 0.00054 -2.94173 D146 -1.55207 0.00000 0.00000 0.00013 0.00013 -1.55194 D147 -2.63617 0.00000 0.00000 0.00033 0.00033 -2.63584 D148 -2.36564 0.00000 0.00000 -0.00033 -0.00033 -2.36596 D149 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00001 D150 2.77382 0.00000 0.00000 0.00012 0.00012 2.77394 D151 1.68971 0.00000 0.00000 0.00032 0.00032 1.69003 D152 1.96025 0.00000 0.00000 -0.00034 -0.00034 1.95991 D153 -1.95696 0.00000 0.00000 -0.00035 -0.00035 -1.95731 D154 0.79858 0.00000 0.00000 0.00082 0.00082 0.79939 D155 -0.28552 0.00000 0.00000 0.00102 0.00102 -0.28451 D156 -0.01499 0.00001 0.00000 0.00036 0.00036 -0.01463 D157 2.35099 0.00000 0.00000 0.00035 0.00035 2.35134 D158 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D159 -2.89400 0.00000 0.00000 -0.00011 -0.00011 -2.89411 D160 -2.02566 -0.00001 0.00000 0.00010 0.00010 -2.02556 D161 -1.71002 0.00000 0.00000 0.00024 0.00024 -1.70978 D162 2.89401 0.00000 0.00000 0.00009 0.00009 2.89411 D163 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D164 0.86831 0.00000 0.00000 0.00024 0.00024 0.86855 D165 1.18395 0.00000 0.00000 0.00038 0.00038 1.18433 D166 2.02559 0.00000 0.00000 -0.00003 -0.00003 2.02556 D167 -0.86846 0.00000 0.00000 -0.00009 -0.00009 -0.86855 D168 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D169 0.31552 0.00000 0.00000 0.00026 0.00026 0.31578 D170 1.70970 0.00000 0.00000 0.00007 0.00007 1.70977 D171 -1.18435 0.00000 0.00000 0.00001 0.00001 -1.18434 D172 -0.31601 0.00000 0.00000 0.00022 0.00022 -0.31579 D173 -0.00037 0.00000 0.00000 0.00036 0.00036 0.00000 D174 1.83576 -0.00001 0.00000 0.00044 0.00044 1.83620 D175 -2.78117 0.00000 0.00000 -0.00005 -0.00005 -2.78123 D176 -0.06494 0.00000 0.00000 0.00014 0.00014 -0.06480 D177 -1.05641 -0.00001 0.00000 0.00028 0.00028 -1.05613 D178 0.60984 0.00000 0.00000 -0.00020 -0.00020 0.60964 D179 -2.95711 0.00000 0.00000 -0.00001 -0.00001 -2.95712 D180 -2.18865 0.00000 0.00000 -0.00058 -0.00058 -2.18923 D181 -2.54666 0.00000 0.00000 0.00008 0.00008 -2.54658 D182 -1.45852 0.00000 0.00000 0.00011 0.00012 -1.45840 D183 2.12922 0.00000 0.00000 -0.00023 -0.00023 2.12899 D184 1.96556 0.00000 0.00000 -0.00058 -0.00058 1.96498 D185 1.60754 0.00000 0.00000 0.00008 0.00008 1.60762 D186 2.69569 0.00000 0.00000 0.00012 0.00012 2.69580 D187 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D188 1.05555 0.00001 0.00000 0.00057 0.00057 1.05612 D189 -0.60958 0.00000 0.00000 -0.00006 -0.00006 -0.60964 D190 2.95730 0.00000 0.00000 -0.00017 -0.00017 2.95712 D191 -1.83673 0.00001 0.00000 0.00052 0.00052 -1.83620 D192 2.78133 0.00000 0.00000 -0.00011 -0.00011 2.78123 D193 0.06502 0.00000 0.00000 -0.00023 -0.00023 0.06480 D194 -1.96446 0.00000 0.00000 -0.00050 -0.00050 -1.96497 D195 -1.60778 0.00001 0.00000 0.00016 0.00016 -1.60762 D196 -2.69601 0.00000 0.00000 0.00021 0.00021 -2.69580 D197 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D198 2.18978 -0.00001 0.00000 -0.00055 -0.00055 2.18924 D199 2.54646 0.00001 0.00000 0.00012 0.00012 2.54658 D200 1.45823 0.00000 0.00000 0.00017 0.00017 1.45840 D201 -2.12870 0.00000 0.00000 -0.00027 -0.00027 -2.12898 D202 -1.90277 0.00000 0.00000 0.00038 0.00038 -1.90239 D203 1.90188 0.00001 0.00000 0.00050 0.00050 1.90238 D204 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D205 -1.31805 -0.00001 0.00000 0.00059 0.00059 -1.31747 D206 -2.23448 -0.00001 0.00000 0.00057 0.00057 -2.23391 D207 -1.79679 -0.00001 0.00000 0.00082 0.00082 -1.79597 D208 -1.80609 -0.00001 0.00000 0.00115 0.00115 -1.80495 D209 2.66959 0.00000 0.00000 0.00044 0.00044 2.67004 D210 1.31763 0.00001 0.00000 -0.00017 -0.00017 1.31747 D211 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D212 -0.91661 0.00000 0.00000 0.00017 0.00017 -0.91644 D213 -0.47892 0.00000 0.00000 0.00041 0.00041 -0.47850 D214 -0.48822 0.00000 0.00000 0.00074 0.00074 -0.48748 D215 -2.29572 0.00000 0.00000 0.00004 0.00004 -2.29568 D216 2.23412 0.00001 0.00000 -0.00022 -0.00022 2.23391 D217 0.91631 0.00000 0.00000 0.00013 0.00013 0.91644 D218 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D219 0.43758 0.00000 0.00000 0.00036 0.00036 0.43794 D220 0.42827 0.00000 0.00000 0.00069 0.00069 0.42896 D221 -1.37923 0.00000 0.00000 -0.00001 -0.00001 -1.37924 D222 1.79601 0.00001 0.00000 -0.00005 -0.00005 1.79596 D223 0.47820 0.00000 0.00000 0.00029 0.00029 0.47849 D224 -0.43823 0.00000 0.00000 0.00028 0.00028 -0.43795 D225 -0.00053 0.00000 0.00000 0.00053 0.00053 -0.00001 D226 -0.00984 0.00000 0.00000 0.00086 0.00086 -0.00898 D227 -1.81734 0.00000 0.00000 0.00015 0.00015 -1.81719 D228 1.80463 0.00001 0.00000 0.00031 0.00031 1.80494 D229 0.48681 0.00000 0.00000 0.00066 0.00066 0.48747 D230 -0.42962 0.00000 0.00000 0.00065 0.00065 -0.42897 D231 0.00808 0.00000 0.00000 0.00089 0.00089 0.00897 D232 -0.00123 0.00000 0.00000 0.00122 0.00122 -0.00001 D233 -1.80873 0.00000 0.00000 0.00052 0.00052 -1.80821 D234 -2.66977 0.00001 0.00000 -0.00027 -0.00027 -2.67004 D235 2.29560 0.00000 0.00000 0.00008 0.00008 2.29568 D236 1.37917 0.00000 0.00000 0.00007 0.00007 1.37924 D237 1.81687 0.00000 0.00000 0.00031 0.00031 1.81718 D238 1.80756 0.00000 0.00000 0.00064 0.00064 1.80820 D239 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001786 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.429587D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1912 -DE/DX = -0.0001 ! ! R3 R(1,7) 2.9168 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4266 -DE/DX = 0.0 ! ! R5 R(1,16) 2.8361 -DE/DX = 0.0 ! ! R6 R(1,20) 1.4816 -DE/DX = -0.0001 ! ! R7 R(2,3) 1.3956 -DE/DX = 0.0 ! ! R8 R(2,4) 1.1912 -DE/DX = 0.0 ! ! R9 R(2,6) 2.9165 -DE/DX = 0.0 ! ! R10 R(2,8) 2.4256 -DE/DX = 0.0 ! ! R11 R(2,18) 2.837 -DE/DX = 0.0 ! ! R12 R(2,22) 1.4816 -DE/DX = -0.0001 ! ! R13 R(3,8) 2.6606 -DE/DX = 0.0 ! ! R14 R(3,10) 2.6602 -DE/DX = 0.0 ! ! R15 R(4,8) 2.6875 -DE/DX = 0.0 ! ! R16 R(5,10) 2.6893 -DE/DX = 0.0 ! ! R17 R(6,7) 1.559 -DE/DX = -0.0001 ! ! R18 R(6,8) 1.0789 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0848 -DE/DX = 0.0 ! ! R20 R(6,18) 1.5188 -DE/DX = 0.0 ! ! R21 R(6,22) 2.906 -DE/DX = 0.0 ! ! R22 R(7,10) 1.079 -DE/DX = 0.0 ! ! R23 R(7,11) 1.0848 -DE/DX = 0.0 ! ! R24 R(7,16) 1.5188 -DE/DX = 0.0 ! ! R25 R(7,20) 2.9061 -DE/DX = 0.0 ! ! R26 R(12,13) 1.0731 -DE/DX = 0.0 ! ! R27 R(12,14) 1.3975 -DE/DX = 0.0 ! ! R28 R(12,16) 1.37 -DE/DX = 0.0 ! ! R29 R(12,20) 2.7275 -DE/DX = 0.0 ! ! R30 R(12,21) 2.7689 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0731 -DE/DX = 0.0 ! ! R32 R(14,18) 1.3701 -DE/DX = 0.0 ! ! R33 R(14,22) 2.728 -DE/DX = 0.0 ! ! R34 R(14,23) 2.7697 -DE/DX = 0.0 ! ! R35 R(16,17) 1.074 -DE/DX = 0.0 ! ! R36 R(16,20) 2.2603 -DE/DX = 0.0 ! ! R37 R(16,21) 2.5062 -DE/DX = 0.0 ! ! R38 R(17,20) 2.6371 -DE/DX = 0.0 ! ! R39 R(18,19) 1.0739 -DE/DX = 0.0 ! ! R40 R(18,22) 2.2608 -DE/DX = 0.0 ! ! R41 R(18,23) 2.5064 -DE/DX = 0.0 ! ! R42 R(19,22) 2.6379 -DE/DX = 0.0 ! ! R43 R(20,21) 1.0633 -DE/DX = 0.0 ! ! R44 R(20,22) 1.3732 -DE/DX = 0.0 ! ! R45 R(22,23) 1.0633 -DE/DX = 0.0 ! ! A1 A(3,1,5) 122.222 -DE/DX = 0.0 ! ! A2 A(3,1,7) 87.9905 -DE/DX = 0.0 ! ! A3 A(3,1,16) 113.0753 -DE/DX = 0.0 ! ! A4 A(3,1,20) 106.6706 -DE/DX = 0.0 ! ! A5 A(5,1,7) 104.1068 -DE/DX = 0.0 ! ! A6 A(5,1,16) 102.6635 -DE/DX = 0.0 ! ! A7 A(5,1,20) 131.0977 -DE/DX = 0.0 ! ! A8 A(10,1,16) 47.6952 -DE/DX = 0.0 ! ! A9 A(10,1,20) 95.6023 -DE/DX = 0.0 ! ! A10 A(3,2,4) 122.2108 -DE/DX = 0.0 ! ! A11 A(3,2,6) 88.018 -DE/DX = 0.0 ! ! A12 A(3,2,18) 113.0856 -DE/DX = 0.0 ! ! A13 A(3,2,22) 106.6777 -DE/DX = 0.0 ! ! A14 A(4,2,6) 104.0724 -DE/DX = 0.0 ! ! A15 A(4,2,18) 102.661 -DE/DX = 0.0 ! ! A16 A(4,2,22) 131.1015 -DE/DX = 0.0 ! ! A17 A(8,2,18) 47.6847 -DE/DX = 0.0 ! ! A18 A(8,2,22) 95.6015 -DE/DX = 0.0 ! ! A19 A(1,3,2) 110.1902 -DE/DX = 0.0 ! ! A20 A(1,3,8) 107.6763 -DE/DX = 0.0 ! ! A21 A(2,3,10) 107.6584 -DE/DX = 0.0 ! ! A22 A(8,3,10) 52.5637 -DE/DX = 0.0 ! ! A23 A(2,6,7) 97.1806 -DE/DX = 0.0 ! ! A24 A(2,6,9) 152.3737 -DE/DX = 0.0 ! ! A25 A(7,6,8) 111.6783 -DE/DX = 0.0 ! ! A26 A(7,6,9) 108.5248 -DE/DX = 0.0 ! ! A27 A(7,6,18) 112.585 -DE/DX = 0.0 ! ! A28 A(7,6,22) 88.17 -DE/DX = 0.0 ! ! A29 A(8,6,9) 106.2423 -DE/DX = 0.0 ! ! A30 A(8,6,18) 111.4037 -DE/DX = 0.0 ! ! A31 A(8,6,22) 82.4088 -DE/DX = 0.0 ! ! A32 A(9,6,18) 105.9967 -DE/DX = 0.0 ! ! A33 A(9,6,22) 155.8 -DE/DX = 0.0 ! ! A34 A(1,7,6) 97.1986 -DE/DX = 0.0 ! ! A35 A(1,7,11) 152.3838 -DE/DX = 0.0 ! ! A36 A(6,7,10) 111.6715 -DE/DX = 0.0 ! ! A37 A(6,7,11) 108.5186 -DE/DX = 0.0 ! ! A38 A(6,7,16) 112.5908 -DE/DX = 0.0 ! ! A39 A(6,7,20) 88.1661 -DE/DX = 0.0 ! ! A40 A(10,7,11) 106.2564 -DE/DX = 0.0 ! ! A41 A(10,7,16) 111.4108 -DE/DX = 0.0 ! ! A42 A(10,7,20) 82.4483 -DE/DX = 0.0 ! ! A43 A(11,7,16) 105.9824 -DE/DX = 0.0 ! ! A44 A(11,7,20) 155.7705 -DE/DX = 0.0 ! ! A45 A(3,8,4) 50.1554 -DE/DX = 0.0 ! ! A46 A(3,8,6) 109.6355 -DE/DX = 0.0 ! ! A47 A(4,8,6) 123.818 -DE/DX = 0.0 ! ! A48 A(3,10,5) 50.1437 -DE/DX = 0.0 ! ! A49 A(3,10,7) 109.6313 -DE/DX = 0.0 ! ! A50 A(5,10,7) 123.7453 -DE/DX = 0.0 ! ! A51 A(13,12,14) 119.3764 -DE/DX = 0.0 ! ! A52 A(13,12,16) 120.0847 -DE/DX = 0.0 ! ! A53 A(13,12,20) 112.6396 -DE/DX = 0.0 ! ! A54 A(13,12,21) 90.4257 -DE/DX = 0.0 ! ! A55 A(14,12,16) 118.9869 -DE/DX = 0.0 ! ! A56 A(14,12,20) 89.7449 -DE/DX = 0.0 ! ! A57 A(14,12,21) 102.9706 -DE/DX = 0.0 ! ! A58 A(12,14,15) 119.3726 -DE/DX = 0.0 ! ! A59 A(12,14,18) 119.0007 -DE/DX = 0.0 ! ! A60 A(12,14,22) 89.7432 -DE/DX = 0.0 ! ! A61 A(12,14,23) 102.9772 -DE/DX = 0.0 ! ! A62 A(15,14,18) 120.076 -DE/DX = 0.0 ! ! A63 A(15,14,22) 112.6495 -DE/DX = 0.0 ! ! A64 A(15,14,23) 90.4435 -DE/DX = 0.0 ! ! A65 A(1,16,12) 124.8119 -DE/DX = 0.0 ! ! A66 A(1,16,17) 86.7948 -DE/DX = 0.0 ! ! A67 A(1,16,21) 48.4095 -DE/DX = 0.0 ! ! A68 A(7,16,12) 119.5951 -DE/DX = 0.0 ! ! A69 A(7,16,17) 115.9726 -DE/DX = 0.0 ! ! A70 A(7,16,21) 123.1198 -DE/DX = 0.0 ! ! A71 A(12,16,17) 120.074 -DE/DX = 0.0 ! ! A72 A(17,16,21) 81.9698 -DE/DX = 0.0 ! ! A73 A(2,18,14) 124.7936 -DE/DX = 0.0 ! ! A74 A(2,18,19) 86.8562 -DE/DX = 0.0 ! ! A75 A(2,18,23) 48.3959 -DE/DX = 0.0 ! ! A76 A(6,18,14) 119.5999 -DE/DX = 0.0 ! ! A77 A(6,18,19) 115.9847 -DE/DX = 0.0 ! ! A78 A(6,18,23) 123.0834 -DE/DX = 0.0 ! ! A79 A(14,18,19) 120.0575 -DE/DX = 0.0 ! ! A80 A(19,18,23) 81.9697 -DE/DX = 0.0 ! ! A81 A(1,20,12) 125.7511 -DE/DX = 0.0 ! ! A82 A(1,20,17) 87.8478 -DE/DX = 0.0 ! ! A83 A(1,20,21) 119.7204 -DE/DX = 0.0 ! ! A84 A(1,20,22) 108.0059 -DE/DX = 0.0 ! ! A85 A(7,20,12) 52.5229 -DE/DX = 0.0 ! ! A86 A(7,20,17) 46.705 -DE/DX = 0.0 ! ! A87 A(7,20,21) 120.8714 -DE/DX = 0.0 ! ! A88 A(7,20,22) 91.8286 -DE/DX = 0.0 ! ! A89 A(12,20,17) 46.5758 -DE/DX = 0.0 ! ! A90 A(12,20,22) 90.277 -DE/DX = 0.0 ! ! A91 A(16,20,22) 107.4181 -DE/DX = 0.0 ! ! A92 A(17,20,21) 75.5152 -DE/DX = 0.0 ! ! A93 A(17,20,22) 131.1864 -DE/DX = 0.0 ! ! A94 A(21,20,22) 126.5945 -DE/DX = 0.0 ! ! A95 A(2,22,14) 125.7621 -DE/DX = 0.0 ! ! A96 A(2,22,19) 87.9031 -DE/DX = 0.0 ! ! A97 A(2,22,20) 108.0008 -DE/DX = 0.0 ! ! A98 A(2,22,23) 119.7273 -DE/DX = 0.0 ! ! A99 A(6,22,14) 52.5209 -DE/DX = 0.0 ! ! A100 A(6,22,19) 46.7032 -DE/DX = 0.0 ! ! A101 A(6,22,20) 91.8353 -DE/DX = 0.0 ! ! A102 A(6,22,23) 120.8542 -DE/DX = 0.0 ! ! A103 A(14,22,19) 46.5596 -DE/DX = 0.0 ! ! A104 A(14,22,20) 90.235 -DE/DX = 0.0 ! ! A105 A(18,22,20) 107.396 -DE/DX = 0.0 ! ! A106 A(19,22,20) 131.1538 -DE/DX = 0.0 ! ! A107 A(19,22,23) 75.4861 -DE/DX = 0.0 ! ! A108 A(20,22,23) 126.5998 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 174.2908 -DE/DX = 0.0 ! ! D2 D(5,1,3,8) -116.5656 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -80.2731 -DE/DX = 0.0 ! ! D4 D(7,1,3,8) -11.1295 -DE/DX = 0.0 ! ! D5 D(16,1,3,2) -62.3297 -DE/DX = 0.0 ! ! D6 D(16,1,3,8) 6.8138 -DE/DX = 0.0 ! ! D7 D(20,1,3,2) -6.7299 -DE/DX = 0.0 ! ! D8 D(20,1,3,8) 62.4137 -DE/DX = 0.0 ! ! D9 D(3,1,7,6) 34.6652 -DE/DX = 0.0 ! ! D10 D(3,1,7,11) -124.092 -DE/DX = 0.0 ! ! D11 D(5,1,7,6) 157.4374 -DE/DX = 0.0 ! ! D12 D(5,1,7,11) -1.3198 -DE/DX = 0.0 ! ! D13 D(3,1,16,12) 80.3656 -DE/DX = 0.0 ! ! D14 D(3,1,16,17) -154.7187 -DE/DX = 0.0 ! ! D15 D(3,1,16,21) 123.1771 -DE/DX = 0.0 ! ! D16 D(5,1,16,12) -146.0245 -DE/DX = 0.0 ! ! D17 D(5,1,16,17) -21.1087 -DE/DX = 0.0 ! ! D18 D(5,1,16,21) -103.2129 -DE/DX = 0.0 ! ! D19 D(10,1,16,12) 136.8305 -DE/DX = 0.0 ! ! D20 D(10,1,16,17) -98.2538 -DE/DX = 0.0 ! ! D21 D(10,1,16,21) 179.642 -DE/DX = 0.0 ! ! D22 D(3,1,20,12) -99.8498 -DE/DX = 0.0 ! ! D23 D(3,1,20,17) -128.8458 -DE/DX = 0.0 ! ! D24 D(3,1,20,21) 159.1933 -DE/DX = 0.0 ! ! D25 D(3,1,20,22) 4.0522 -DE/DX = 0.0 ! ! D26 D(5,1,20,12) 79.0044 -DE/DX = 0.0 ! ! D27 D(5,1,20,17) 50.0084 -DE/DX = 0.0 ! ! D28 D(5,1,20,21) -21.9525 -DE/DX = 0.0 ! ! D29 D(5,1,20,22) -177.0936 -DE/DX = 0.0 ! ! D30 D(10,1,20,12) -14.909 -DE/DX = 0.0 ! ! D31 D(10,1,20,17) -43.9051 -DE/DX = 0.0 ! ! D32 D(10,1,20,21) -115.866 -DE/DX = 0.0 ! ! D33 D(10,1,20,22) 88.993 -DE/DX = 0.0 ! ! D34 D(4,2,3,1) -174.3102 -DE/DX = 0.0 ! ! D35 D(4,2,3,10) 116.4962 -DE/DX = 0.0 ! ! D36 D(6,2,3,1) 80.2785 -DE/DX = 0.0 ! ! D37 D(6,2,3,10) 11.0849 -DE/DX = 0.0 ! ! D38 D(18,2,3,1) 62.3138 -DE/DX = 0.0 ! ! D39 D(18,2,3,10) -6.8797 -DE/DX = 0.0 ! ! D40 D(22,2,3,1) 6.7222 -DE/DX = 0.0 ! ! D41 D(22,2,3,10) -62.4714 -DE/DX = 0.0 ! ! D42 D(3,2,6,7) -34.6212 -DE/DX = 0.0 ! ! D43 D(3,2,6,9) 124.0179 -DE/DX = 0.0 ! ! D44 D(4,2,6,7) -157.3853 -DE/DX = 0.0 ! ! D45 D(4,2,6,9) 1.2538 -DE/DX = 0.0 ! ! D46 D(3,2,18,14) -80.2875 -DE/DX = 0.0 ! ! D47 D(3,2,18,19) 154.776 -DE/DX = 0.0 ! ! D48 D(3,2,18,23) -123.1753 -DE/DX = 0.0 ! ! D49 D(4,2,18,14) 146.1117 -DE/DX = 0.0 ! ! D50 D(4,2,18,19) 21.1752 -DE/DX = 0.0 ! ! D51 D(4,2,18,23) 103.2239 -DE/DX = 0.0 ! ! D52 D(8,2,18,14) -136.8172 -DE/DX = 0.0 ! ! D53 D(8,2,18,19) 98.2462 -DE/DX = 0.0 ! ! D54 D(8,2,18,23) -179.7051 -DE/DX = 0.0 ! ! D55 D(3,2,22,14) 99.8178 -DE/DX = 0.0 ! ! D56 D(3,2,22,19) 128.8545 -DE/DX = 0.0 ! ! D57 D(3,2,22,20) -4.0297 -DE/DX = 0.0 ! ! D58 D(3,2,22,23) -159.1864 -DE/DX = 0.0 ! ! D59 D(4,2,22,14) -79.023 -DE/DX = 0.0 ! ! D60 D(4,2,22,19) -49.9863 -DE/DX = 0.0 ! ! D61 D(4,2,22,20) 177.1295 -DE/DX = 0.0 ! ! D62 D(4,2,22,23) 21.9728 -DE/DX = 0.0 ! ! D63 D(8,2,22,14) 14.8227 -DE/DX = 0.0 ! ! D64 D(8,2,22,19) 43.8594 -DE/DX = 0.0 ! ! D65 D(8,2,22,20) -89.0248 -DE/DX = 0.0 ! ! D66 D(8,2,22,23) 115.8185 -DE/DX = 0.0 ! ! D67 D(1,3,8,4) -133.651 -DE/DX = 0.0 ! ! D68 D(1,3,8,6) -15.4926 -DE/DX = 0.0 ! ! D69 D(10,3,8,4) -170.304 -DE/DX = 0.0 ! ! D70 D(10,3,8,6) -52.1456 -DE/DX = 0.0 ! ! D71 D(2,3,10,5) 133.6508 -DE/DX = 0.0 ! ! D72 D(2,3,10,7) 15.5835 -DE/DX = 0.0 ! ! D73 D(8,3,10,5) 170.2328 -DE/DX = 0.0 ! ! D74 D(8,3,10,7) 52.1655 -DE/DX = 0.0 ! ! D75 D(2,6,7,1) -0.0166 -DE/DX = 0.0 ! ! D76 D(2,6,7,10) 52.9874 -DE/DX = 0.0 ! ! D77 D(2,6,7,11) 169.7811 -DE/DX = 0.0 ! ! D78 D(2,6,7,16) -73.2263 -DE/DX = 0.0 ! ! D79 D(2,6,7,20) -28.1414 -DE/DX = 0.0 ! ! D80 D(8,6,7,1) -52.9715 -DE/DX = 0.0 ! ! D81 D(8,6,7,10) 0.0325 -DE/DX = 0.0 ! ! D82 D(8,6,7,11) 116.8262 -DE/DX = 0.0 ! ! D83 D(8,6,7,16) -126.1812 -DE/DX = 0.0 ! ! D84 D(8,6,7,20) -81.0964 -DE/DX = 0.0 ! ! D85 D(9,6,7,1) -169.7558 -DE/DX = 0.0 ! ! D86 D(9,6,7,10) -116.7518 -DE/DX = 0.0 ! ! D87 D(9,6,7,11) 0.0419 -DE/DX = 0.0 ! ! D88 D(9,6,7,16) 117.0345 -DE/DX = 0.0 ! ! D89 D(9,6,7,20) 162.1194 -DE/DX = 0.0 ! ! D90 D(18,6,7,1) 73.2335 -DE/DX = 0.0 ! ! D91 D(18,6,7,10) 126.2375 -DE/DX = 0.0 ! ! D92 D(18,6,7,11) -116.9688 -DE/DX = 0.0 ! ! D93 D(18,6,7,16) 0.0238 -DE/DX = 0.0 ! ! D94 D(18,6,7,20) 45.1087 -DE/DX = 0.0 ! ! D95 D(22,6,7,1) 28.1156 -DE/DX = 0.0 ! ! D96 D(22,6,7,10) 81.1196 -DE/DX = 0.0 ! ! D97 D(22,6,7,11) -162.0867 -DE/DX = 0.0 ! ! D98 D(22,6,7,16) -45.0941 -DE/DX = 0.0 ! ! D99 D(22,6,7,20) -0.0092 -DE/DX = 0.0 ! ! D100 D(7,6,8,3) 49.6057 -DE/DX = 0.0 ! ! D101 D(7,6,8,4) 104.1698 -DE/DX = 0.0 ! ! D102 D(9,6,8,3) 167.7645 -DE/DX = 0.0 ! ! D103 D(9,6,8,4) -137.6714 -DE/DX = 0.0 ! ! D104 D(18,6,8,3) -77.2435 -DE/DX = 0.0 ! ! D105 D(18,6,8,4) -22.6793 -DE/DX = 0.0 ! ! D106 D(22,6,8,3) -35.3661 -DE/DX = 0.0 ! ! D107 D(22,6,8,4) 19.198 -DE/DX = 0.0 ! ! D108 D(7,6,18,14) 32.8312 -DE/DX = 0.0 ! ! D109 D(7,6,18,19) -170.5756 -DE/DX = 0.0 ! ! D110 D(7,6,18,23) -72.9871 -DE/DX = 0.0 ! ! D111 D(8,6,18,14) 159.1839 -DE/DX = 0.0 ! ! D112 D(8,6,18,19) -44.2229 -DE/DX = 0.0 ! ! D113 D(8,6,18,23) 53.3655 -DE/DX = 0.0 ! ! D114 D(9,6,18,14) -85.6723 -DE/DX = 0.0 ! ! D115 D(9,6,18,19) 70.9209 -DE/DX = 0.0 ! ! D116 D(9,6,18,23) 168.5094 -DE/DX = 0.0 ! ! D117 D(7,6,22,14) 88.9081 -DE/DX = 0.0 ! ! D118 D(7,6,22,19) 151.0013 -DE/DX = 0.0 ! ! D119 D(7,6,22,20) 0.0196 -DE/DX = 0.0 ! ! D120 D(7,6,22,23) 135.5819 -DE/DX = 0.0 ! ! D121 D(8,6,22,14) -158.9372 -DE/DX = 0.0 ! ! D122 D(8,6,22,19) -96.8439 -DE/DX = 0.0 ! ! D123 D(8,6,22,20) 112.1743 -DE/DX = 0.0 ! ! D124 D(8,6,22,23) -112.2633 -DE/DX = 0.0 ! ! D125 D(9,6,22,14) -45.87 -DE/DX = 0.0 ! ! D126 D(9,6,22,19) 16.2233 -DE/DX = 0.0 ! ! D127 D(9,6,22,20) -134.7584 -DE/DX = 0.0 ! ! D128 D(9,6,22,23) 0.8039 -DE/DX = 0.0 ! ! D129 D(6,7,10,3) -49.6617 -DE/DX = 0.0 ! ! D130 D(6,7,10,5) -104.2122 -DE/DX = 0.0 ! ! D131 D(11,7,10,3) -167.8178 -DE/DX = 0.0 ! ! D132 D(11,7,10,5) 137.6317 -DE/DX = 0.0 ! ! D133 D(16,7,10,3) 77.1955 -DE/DX = 0.0 ! ! D134 D(16,7,10,5) 22.645 -DE/DX = 0.0 ! ! D135 D(20,7,10,3) 35.3232 -DE/DX = 0.0 ! ! D136 D(20,7,10,5) -19.2273 -DE/DX = 0.0 ! ! D137 D(6,7,16,12) -32.8735 -DE/DX = 0.0 ! ! D138 D(6,7,16,17) 170.5306 -DE/DX = 0.0 ! ! D139 D(6,7,16,21) 72.9298 -DE/DX = 0.0 ! ! D140 D(10,7,16,12) -159.2273 -DE/DX = 0.0 ! ! D141 D(10,7,16,17) 44.1767 -DE/DX = 0.0 ! ! D142 D(10,7,16,21) -53.424 -DE/DX = 0.0 ! ! D143 D(11,7,16,12) 85.6167 -DE/DX = 0.0 ! ! D144 D(11,7,16,17) -70.9792 -DE/DX = 0.0 ! ! D145 D(11,7,16,21) -168.58 -DE/DX = 0.0 ! ! D146 D(6,7,20,12) -88.9271 -DE/DX = 0.0 ! ! D147 D(6,7,20,17) -151.0415 -DE/DX = 0.0 ! ! D148 D(6,7,20,21) -135.541 -DE/DX = 0.0 ! ! D149 D(6,7,20,22) 0.0196 -DE/DX = 0.0 ! ! D150 D(10,7,20,12) 158.9279 -DE/DX = 0.0 ! ! D151 D(10,7,20,17) 96.8135 -DE/DX = 0.0 ! ! D152 D(10,7,20,21) 112.3141 -DE/DX = 0.0 ! ! D153 D(10,7,20,22) -112.1254 -DE/DX = 0.0 ! ! D154 D(11,7,20,12) 45.7551 -DE/DX = 0.0 ! ! D155 D(11,7,20,17) -16.3593 -DE/DX = 0.0 ! ! D156 D(11,7,20,21) -0.8588 -DE/DX = 0.0 ! ! D157 D(11,7,20,22) 134.7018 -DE/DX = 0.0 ! ! D158 D(13,12,14,15) 0.0029 -DE/DX = 0.0 ! ! D159 D(13,12,14,18) -165.814 -DE/DX = 0.0 ! ! D160 D(13,12,14,22) -116.0615 -DE/DX = 0.0 ! ! D161 D(13,12,14,23) -97.9767 -DE/DX = 0.0 ! ! D162 D(16,12,14,15) 165.8148 -DE/DX = 0.0 ! ! D163 D(16,12,14,18) -0.0021 -DE/DX = 0.0 ! ! D164 D(16,12,14,22) 49.7504 -DE/DX = 0.0 ! ! D165 D(16,12,14,23) 67.8352 -DE/DX = 0.0 ! ! D166 D(20,12,14,15) 116.0577 -DE/DX = 0.0 ! ! D167 D(20,12,14,18) -49.7592 -DE/DX = 0.0 ! ! D168 D(20,12,14,22) -0.0068 -DE/DX = 0.0 ! ! D169 D(20,12,14,23) 18.0781 -DE/DX = 0.0 ! ! D170 D(21,12,14,15) 97.9586 -DE/DX = 0.0 ! ! D171 D(21,12,14,18) -67.8583 -DE/DX = 0.0 ! ! D172 D(21,12,14,22) -18.1059 -DE/DX = 0.0 ! ! D173 D(21,12,14,23) -0.021 -DE/DX = 0.0 ! ! D174 D(13,12,16,1) 105.1813 -DE/DX = 0.0 ! ! D175 D(13,12,16,7) -159.3495 -DE/DX = 0.0 ! ! D176 D(13,12,16,17) -3.7208 -DE/DX = 0.0 ! ! D177 D(14,12,16,1) -60.5279 -DE/DX = 0.0 ! ! D178 D(14,12,16,7) 34.9413 -DE/DX = 0.0 ! ! D179 D(14,12,16,17) -169.43 -DE/DX = 0.0 ! ! D180 D(13,12,20,1) -125.4001 -DE/DX = 0.0 ! ! D181 D(13,12,20,7) -145.9129 -DE/DX = 0.0 ! ! D182 D(13,12,20,17) -83.5668 -DE/DX = 0.0 ! ! D183 D(13,12,20,22) 121.9951 -DE/DX = 0.0 ! ! D184 D(14,12,20,1) 112.6182 -DE/DX = 0.0 ! ! D185 D(14,12,20,7) 92.1054 -DE/DX = 0.0 ! ! D186 D(14,12,20,17) 154.4515 -DE/DX = 0.0 ! ! D187 D(14,12,20,22) 0.0134 -DE/DX = 0.0 ! ! D188 D(12,14,18,2) 60.4783 -DE/DX = 0.0 ! ! D189 D(12,14,18,6) -34.9264 -DE/DX = 0.0 ! ! D190 D(12,14,18,19) 169.4407 -DE/DX = 0.0 ! ! D191 D(15,14,18,2) -105.2367 -DE/DX = 0.0 ! ! D192 D(15,14,18,6) 159.3586 -DE/DX = 0.0 ! ! D193 D(15,14,18,19) 3.7256 -DE/DX = 0.0 ! ! D194 D(12,14,22,2) -112.5555 -DE/DX = 0.0 ! ! D195 D(12,14,22,6) -92.1193 -DE/DX = 0.0 ! ! D196 D(12,14,22,19) -154.4701 -DE/DX = 0.0 ! ! D197 D(12,14,22,20) 0.0134 -DE/DX = 0.0 ! ! D198 D(15,14,22,2) 125.4653 -DE/DX = 0.0 ! ! D199 D(15,14,22,6) 145.9015 -DE/DX = 0.0 ! ! D200 D(15,14,22,19) 83.5507 -DE/DX = 0.0 ! ! D201 D(15,14,22,20) -121.9658 -DE/DX = 0.0 ! ! D202 D(20,16,21,12) -109.0207 -DE/DX = 0.0 ! ! D203 D(22,18,23,14) 108.9697 -DE/DX = 0.0 ! ! D204 D(1,20,22,2) -0.0137 -DE/DX = 0.0 ! ! D205 D(1,20,22,6) -75.519 -DE/DX = 0.0 ! ! D206 D(1,20,22,14) -128.0265 -DE/DX = 0.0 ! ! D207 D(1,20,22,18) -102.9483 -DE/DX = 0.0 ! ! D208 D(1,20,22,19) -103.4816 -DE/DX = 0.0 ! ! D209 D(1,20,22,23) 152.9563 -DE/DX = 0.0 ! ! D210 D(7,20,22,2) 75.4947 -DE/DX = 0.0 ! ! D211 D(7,20,22,6) -0.0105 -DE/DX = 0.0 ! ! D212 D(7,20,22,14) -52.518 -DE/DX = 0.0 ! ! D213 D(7,20,22,18) -27.4398 -DE/DX = 0.0 ! ! D214 D(7,20,22,19) -27.9731 -DE/DX = 0.0 ! ! D215 D(7,20,22,23) -131.5352 -DE/DX = 0.0 ! ! D216 D(12,20,22,2) 128.0059 -DE/DX = 0.0 ! ! D217 D(12,20,22,6) 52.5006 -DE/DX = 0.0 ! ! D218 D(12,20,22,14) -0.0069 -DE/DX = 0.0 ! ! D219 D(12,20,22,18) 25.0713 -DE/DX = 0.0 ! ! D220 D(12,20,22,19) 24.538 -DE/DX = 0.0 ! ! D221 D(12,20,22,23) -79.0241 -DE/DX = 0.0 ! ! D222 D(16,20,22,2) 102.9041 -DE/DX = 0.0 ! ! D223 D(16,20,22,6) 27.3988 -DE/DX = 0.0 ! ! D224 D(16,20,22,14) -25.1087 -DE/DX = 0.0 ! ! D225 D(16,20,22,18) -0.0305 -DE/DX = 0.0 ! ! D226 D(16,20,22,19) -0.5638 -DE/DX = 0.0 ! ! D227 D(16,20,22,23) -104.1259 -DE/DX = 0.0 ! ! D228 D(17,20,22,2) 103.3974 -DE/DX = 0.0 ! ! D229 D(17,20,22,6) 27.8922 -DE/DX = 0.0 ! ! D230 D(17,20,22,14) -24.6153 -DE/DX = 0.0 ! ! D231 D(17,20,22,18) 0.4629 -DE/DX = 0.0 ! ! D232 D(17,20,22,19) -0.0704 -DE/DX = 0.0 ! ! D233 D(17,20,22,23) -103.6325 -DE/DX = 0.0 ! ! D234 D(21,20,22,2) -152.9666 -DE/DX = 0.0 ! ! D235 D(21,20,22,6) 131.5282 -DE/DX = 0.0 ! ! D236 D(21,20,22,14) 79.0207 -DE/DX = 0.0 ! ! D237 D(21,20,22,18) 104.0989 -DE/DX = 0.0 ! ! D238 D(21,20,22,19) 103.5656 -DE/DX = 0.0 ! ! D239 D(21,20,22,23) 0.0035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438231 -1.144398 -0.204898 2 6 0 1.437926 1.144621 -0.205262 3 8 0 1.967645 0.000275 0.392639 4 8 0 1.817052 2.239304 0.071968 5 8 0 1.817739 -2.238982 0.072286 6 6 0 -0.941741 0.780209 1.441019 7 6 0 -0.941295 -0.778765 1.441796 8 1 0 0.010146 1.179188 1.755354 9 1 0 -1.670004 1.125013 2.167300 10 1 0 0.010731 -1.176785 1.757097 11 1 0 -1.669916 -1.123150 2.167912 12 6 0 -2.297714 -0.699793 -0.654166 13 1 0 -2.851863 -1.226784 -1.407060 14 6 0 -2.298331 0.697749 -0.654756 15 1 0 -2.853004 1.223553 -1.408094 16 6 0 -1.372083 -1.363002 0.107670 17 1 0 -1.241644 -2.422981 -0.005715 18 6 0 -1.373427 1.362715 0.106460 19 1 0 -1.244461 2.422718 -0.008070 20 6 0 0.385779 -0.686669 -1.141973 21 1 0 0.076032 -1.320770 -1.937328 22 6 0 0.385745 0.686500 -1.142330 23 1 0 0.075953 1.320224 -1.937906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289019 0.000000 3 O 1.395567 1.395570 0.000000 4 O 3.416080 1.191186 2.266883 0.000000 5 O 1.191206 3.416147 2.267018 4.478286 0.000000 6 C 3.475258 2.916479 3.189345 3.407961 4.313198 7 C 2.916750 3.474609 3.188976 4.312035 3.408821 8 H 3.358730 2.425647 2.660570 2.687479 4.217108 9 H 4.520915 3.910072 4.200827 4.218011 5.279195 10 H 2.426567 3.358074 2.660212 4.215699 2.689262 11 H 3.910404 4.520334 4.200658 5.278070 4.219060 12 C 3.789037 4.190273 4.447379 5.108509 4.453514 13 H 4.456107 5.046798 5.288880 6.000005 5.001819 14 C 4.190200 3.789638 4.447702 4.454312 5.108328 15 H 5.046739 4.457030 5.289396 5.003175 5.999709 16 C 2.836080 3.779186 3.618496 4.811285 3.308105 17 H 2.975933 4.466285 4.041088 5.576608 3.065903 18 C 3.779944 2.836977 3.619517 3.308890 4.812165 19 H 4.467650 2.977854 4.043071 3.068046 5.578080 20 C 1.481648 2.310425 2.308512 3.476135 2.436106 21 H 2.210884 3.306503 3.279040 4.443259 2.813397 22 C 2.310561 1.481572 2.308558 2.436054 3.476254 23 H 3.306581 2.210851 3.279055 2.813490 4.443269 6 7 8 9 10 6 C 0.000000 7 C 1.558974 0.000000 8 H 1.078925 2.199350 0.000000 9 H 1.084777 2.163734 1.730762 0.000000 10 H 2.199303 1.078976 2.355974 2.879481 0.000000 11 H 2.163651 1.084774 2.879856 2.248163 1.730959 12 C 2.901529 2.497832 3.829174 3.418275 3.372036 13 H 3.973429 3.459331 4.897005 4.438895 4.267181 14 C 2.497881 2.901236 3.371866 2.922559 3.829188 15 H 3.459324 3.973132 4.266966 3.767312 4.897043 16 C 2.560540 1.518816 3.329887 3.243617 2.160431 17 H 3.527521 2.211096 4.200472 4.182553 2.495787 18 C 1.518787 2.560429 2.160280 2.095596 3.330099 19 H 2.211184 3.527537 2.496011 2.568533 4.200922 20 C 3.253596 2.906109 3.466558 4.296478 2.964031 21 H 4.106483 3.570322 4.459824 5.087088 3.697806 22 C 2.905975 3.253574 2.963172 3.920720 3.466864 23 H 3.569937 4.106450 3.696538 4.465332 4.460085 11 12 13 14 15 11 H 0.000000 12 C 2.921898 0.000000 13 H 3.766718 1.073150 0.000000 14 C 3.417314 1.397542 2.139202 0.000000 15 H 4.437852 2.139162 2.450337 1.073150 0.000000 16 C 2.095431 1.370049 2.121959 2.384517 3.343790 17 H 2.568586 2.122534 2.446929 3.358094 4.226152 18 C 3.242995 2.384701 3.343953 1.370065 2.121883 19 H 4.181996 3.358103 4.226083 2.122348 2.446523 20 C 3.920681 2.727501 3.293072 3.059157 3.769547 21 H 4.465466 2.768896 2.977010 3.370016 3.915727 22 C 4.296310 3.059586 3.769992 2.728025 3.293714 23 H 5.086834 3.370868 3.916778 2.769688 2.978059 16 17 18 19 20 16 C 0.000000 17 H 1.073977 0.000000 18 C 2.725718 3.789650 0.000000 19 H 3.789638 4.845700 1.073944 0.000000 20 C 2.260335 2.637113 2.975461 3.689405 0.000000 21 H 2.506160 2.585008 3.671388 4.413552 1.063305 22 C 2.975385 3.689060 2.260847 2.637910 1.373169 23 H 3.671633 4.413729 2.506380 2.585199 2.181083 21 22 23 21 H 0.000000 22 C 2.181072 0.000000 23 H 2.640994 1.063258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438231 -1.144399 -0.204898 2 6 0 1.437926 1.144620 -0.205262 3 8 0 1.967645 0.000274 0.392639 4 8 0 1.817053 2.239303 0.071968 5 8 0 1.817738 -2.238983 0.072286 6 6 0 -0.941741 0.780209 1.441019 7 6 0 -0.941295 -0.778765 1.441796 8 1 0 0.010147 1.179188 1.755354 9 1 0 -1.670004 1.125014 2.167300 10 1 0 0.010731 -1.176785 1.757097 11 1 0 -1.669916 -1.123149 2.167912 12 6 0 -2.297714 -0.699792 -0.654166 13 1 0 -2.851863 -1.226783 -1.407060 14 6 0 -2.298331 0.697750 -0.654756 15 1 0 -2.853003 1.223554 -1.408094 16 6 0 -1.372084 -1.363001 0.107670 17 1 0 -1.241645 -2.422981 -0.005715 18 6 0 -1.373426 1.362716 0.106460 19 1 0 -1.244460 2.422718 -0.008070 20 6 0 0.385779 -0.686669 -1.141973 21 1 0 0.076031 -1.320770 -1.937328 22 6 0 0.385745 0.686500 -1.142330 23 1 0 0.075954 1.320224 -1.937906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022972 0.9007204 0.6864609 1|1|UNPC-CHWS-269|FTS|RHF|3-21G|C10H10O3|NF710|14-Mar-2013|0||# opt=(c alcfc,ts) freq hf/3-21g||Exo TS HF 3-21G op freq||0,1|C,1.438231,-1.14 4398,-0.204898|C,1.437926,1.144621,-0.205262|O,1.967645,0.000275,0.392 639|O,1.817052,2.239304,0.071968|O,1.817739,-2.238982,0.072286|C,-0.94 1741,0.780209,1.441019|C,-0.941295,-0.778765,1.441796|H,0.010146,1.179 188,1.755354|H,-1.670004,1.125013,2.1673|H,0.010731,-1.176785,1.757097 |H,-1.669916,-1.12315,2.167912|C,-2.297714,-0.699793,-0.654166|H,-2.85 1863,-1.226784,-1.40706|C,-2.298331,0.697749,-0.654756|H,-2.853004,1.2 23553,-1.408094|C,-1.372083,-1.363002,0.10767|H,-1.241644,-2.422981,-0 .005715|C,-1.373427,1.362715,0.10646|H,-1.244461,2.422718,-0.00807|C,0 .385779,-0.686669,-1.141973|H,0.076032,-1.32077,-1.937328|C,0.385745,0 .6865,-1.14233|H,0.075953,1.320224,-1.937906||Version=EM64W-G09RevC.01 |State=1-A|HF=-605.6035911|RMSD=3.978e-009|RMSF=3.499e-005|Dipole=-2.1 687905,-0.0004742,-0.8682758|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-4.283 1971,-3.2596051,7.5428022,-0.0004998,-1.5527918,0.0006479|PG=C01 [X(C1 0H10O3)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 16:30:09 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\ExoHF321GNFDA_new.chk ----------------------- Exo TS HF 3-21G op freq ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.438231,-1.144398,-0.204898 C,0,1.437926,1.144621,-0.205262 O,0,1.967645,0.000275,0.392639 O,0,1.817052,2.239304,0.071968 O,0,1.817739,-2.238982,0.072286 C,0,-0.941741,0.780209,1.441019 C,0,-0.941295,-0.778765,1.441796 H,0,0.010146,1.179188,1.755354 H,0,-1.670004,1.125013,2.1673 H,0,0.010731,-1.176785,1.757097 H,0,-1.669916,-1.12315,2.167912 C,0,-2.297714,-0.699793,-0.654166 H,0,-2.851863,-1.226784,-1.40706 C,0,-2.298331,0.697749,-0.654756 H,0,-2.853004,1.223553,-1.408094 C,0,-1.372083,-1.363002,0.10767 H,0,-1.241644,-2.422981,-0.005715 C,0,-1.373427,1.362715,0.10646 H,0,-1.244461,2.422718,-0.00807 C,0,0.385779,-0.686669,-1.141973 H,0,0.076032,-1.32077,-1.937328 C,0,0.385745,0.6865,-1.14233 H,0,0.075953,1.320224,-1.937906 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1912 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.9168 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4266 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.8361 calculate D2E/DX2 analytically ! ! R6 R(1,20) 1.4816 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3956 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.1912 calculate D2E/DX2 analytically ! ! R9 R(2,6) 2.9165 calculate D2E/DX2 analytically ! ! R10 R(2,8) 2.4256 calculate D2E/DX2 analytically ! ! R11 R(2,18) 2.837 calculate D2E/DX2 analytically ! ! R12 R(2,22) 1.4816 calculate D2E/DX2 analytically ! ! R13 R(3,8) 2.6606 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.6602 calculate D2E/DX2 analytically ! ! R15 R(4,8) 2.6875 calculate D2E/DX2 analytically ! ! R16 R(5,10) 2.6893 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.559 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0789 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.0848 calculate D2E/DX2 analytically ! ! R20 R(6,18) 1.5188 calculate D2E/DX2 analytically ! ! R21 R(6,22) 2.906 calculate D2E/DX2 analytically ! ! R22 R(7,10) 1.079 calculate D2E/DX2 analytically ! ! R23 R(7,11) 1.0848 calculate D2E/DX2 analytically ! ! R24 R(7,16) 1.5188 calculate D2E/DX2 analytically ! ! R25 R(7,20) 2.9061 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.0731 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.3975 calculate D2E/DX2 analytically ! ! R28 R(12,16) 1.37 calculate D2E/DX2 analytically ! ! R29 R(12,20) 2.7275 calculate D2E/DX2 analytically ! ! R30 R(12,21) 2.7689 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0731 calculate D2E/DX2 analytically ! ! R32 R(14,18) 1.3701 calculate D2E/DX2 analytically ! ! R33 R(14,22) 2.728 calculate D2E/DX2 analytically ! ! R34 R(14,23) 2.7697 calculate D2E/DX2 analytically ! ! R35 R(16,17) 1.074 calculate D2E/DX2 analytically ! ! R36 R(16,20) 2.2603 calculate D2E/DX2 analytically ! ! R37 R(16,21) 2.5062 calculate D2E/DX2 analytically ! ! R38 R(17,20) 2.6371 calculate D2E/DX2 analytically ! ! R39 R(18,19) 1.0739 calculate D2E/DX2 analytically ! ! R40 R(18,22) 2.2608 calculate D2E/DX2 analytically ! ! R41 R(18,23) 2.5064 calculate D2E/DX2 analytically ! ! R42 R(19,22) 2.6379 calculate D2E/DX2 analytically ! ! R43 R(20,21) 1.0633 calculate D2E/DX2 analytically ! ! R44 R(20,22) 1.3732 calculate D2E/DX2 analytically ! ! R45 R(22,23) 1.0633 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.222 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 87.9905 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 113.0753 calculate D2E/DX2 analytically ! ! A4 A(3,1,20) 106.6706 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 104.1068 calculate D2E/DX2 analytically ! ! A6 A(5,1,16) 102.6635 calculate D2E/DX2 analytically ! ! A7 A(5,1,20) 131.0977 calculate D2E/DX2 analytically ! ! A8 A(10,1,16) 47.6952 calculate D2E/DX2 analytically ! ! A9 A(10,1,20) 95.6023 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 122.2108 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 88.018 calculate D2E/DX2 analytically ! ! A12 A(3,2,18) 113.0856 calculate D2E/DX2 analytically ! ! A13 A(3,2,22) 106.6777 calculate D2E/DX2 analytically ! ! A14 A(4,2,6) 104.0724 calculate D2E/DX2 analytically ! ! A15 A(4,2,18) 102.661 calculate D2E/DX2 analytically ! ! A16 A(4,2,22) 131.1015 calculate D2E/DX2 analytically ! ! A17 A(8,2,18) 47.6847 calculate D2E/DX2 analytically ! ! A18 A(8,2,22) 95.6015 calculate D2E/DX2 analytically ! ! A19 A(1,3,2) 110.1902 calculate D2E/DX2 analytically ! ! A20 A(1,3,8) 107.6763 calculate D2E/DX2 analytically ! ! A21 A(2,3,10) 107.6584 calculate D2E/DX2 analytically ! ! A22 A(8,3,10) 52.5637 calculate D2E/DX2 analytically ! ! A23 A(2,6,7) 97.1806 calculate D2E/DX2 analytically ! ! A24 A(2,6,9) 152.3737 calculate D2E/DX2 analytically ! ! A25 A(7,6,8) 111.6783 calculate D2E/DX2 analytically ! ! A26 A(7,6,9) 108.5248 calculate D2E/DX2 analytically ! ! A27 A(7,6,18) 112.585 calculate D2E/DX2 analytically ! ! A28 A(7,6,22) 88.17 calculate D2E/DX2 analytically ! ! A29 A(8,6,9) 106.2423 calculate D2E/DX2 analytically ! ! A30 A(8,6,18) 111.4037 calculate D2E/DX2 analytically ! ! A31 A(8,6,22) 82.4088 calculate D2E/DX2 analytically ! ! A32 A(9,6,18) 105.9967 calculate D2E/DX2 analytically ! ! A33 A(9,6,22) 155.8 calculate D2E/DX2 analytically ! ! A34 A(1,7,6) 97.1986 calculate D2E/DX2 analytically ! ! A35 A(1,7,11) 152.3838 calculate D2E/DX2 analytically ! ! A36 A(6,7,10) 111.6715 calculate D2E/DX2 analytically ! ! A37 A(6,7,11) 108.5186 calculate D2E/DX2 analytically ! ! A38 A(6,7,16) 112.5908 calculate D2E/DX2 analytically ! ! A39 A(6,7,20) 88.1661 calculate D2E/DX2 analytically ! ! A40 A(10,7,11) 106.2564 calculate D2E/DX2 analytically ! ! A41 A(10,7,16) 111.4108 calculate D2E/DX2 analytically ! ! A42 A(10,7,20) 82.4483 calculate D2E/DX2 analytically ! ! A43 A(11,7,16) 105.9824 calculate D2E/DX2 analytically ! ! A44 A(11,7,20) 155.7705 calculate D2E/DX2 analytically ! ! A45 A(3,8,4) 50.1554 calculate D2E/DX2 analytically ! ! A46 A(3,8,6) 109.6355 calculate D2E/DX2 analytically ! ! A47 A(4,8,6) 123.818 calculate D2E/DX2 analytically ! ! A48 A(3,10,5) 50.1437 calculate D2E/DX2 analytically ! ! A49 A(3,10,7) 109.6313 calculate D2E/DX2 analytically ! ! A50 A(5,10,7) 123.7453 calculate D2E/DX2 analytically ! ! A51 A(13,12,14) 119.3764 calculate D2E/DX2 analytically ! ! A52 A(13,12,16) 120.0847 calculate D2E/DX2 analytically ! ! A53 A(13,12,20) 112.6396 calculate D2E/DX2 analytically ! ! A54 A(13,12,21) 90.4257 calculate D2E/DX2 analytically ! ! A55 A(14,12,16) 118.9869 calculate D2E/DX2 analytically ! ! A56 A(14,12,20) 89.7449 calculate D2E/DX2 analytically ! ! A57 A(14,12,21) 102.9706 calculate D2E/DX2 analytically ! ! A58 A(12,14,15) 119.3726 calculate D2E/DX2 analytically ! ! A59 A(12,14,18) 119.0007 calculate D2E/DX2 analytically ! ! A60 A(12,14,22) 89.7432 calculate D2E/DX2 analytically ! ! A61 A(12,14,23) 102.9772 calculate D2E/DX2 analytically ! ! A62 A(15,14,18) 120.076 calculate D2E/DX2 analytically ! ! A63 A(15,14,22) 112.6495 calculate D2E/DX2 analytically ! ! A64 A(15,14,23) 90.4435 calculate D2E/DX2 analytically ! ! A65 A(1,16,12) 124.8119 calculate D2E/DX2 analytically ! ! A66 A(1,16,17) 86.7948 calculate D2E/DX2 analytically ! ! A67 A(1,16,21) 48.4095 calculate D2E/DX2 analytically ! ! A68 A(7,16,12) 119.5951 calculate D2E/DX2 analytically ! ! A69 A(7,16,17) 115.9726 calculate D2E/DX2 analytically ! ! A70 A(7,16,21) 123.1198 calculate D2E/DX2 analytically ! ! A71 A(12,16,17) 120.074 calculate D2E/DX2 analytically ! ! A72 A(17,16,21) 81.9698 calculate D2E/DX2 analytically ! ! A73 A(2,18,14) 124.7936 calculate D2E/DX2 analytically ! ! A74 A(2,18,19) 86.8562 calculate D2E/DX2 analytically ! ! A75 A(2,18,23) 48.3959 calculate D2E/DX2 analytically ! ! A76 A(6,18,14) 119.5999 calculate D2E/DX2 analytically ! ! A77 A(6,18,19) 115.9847 calculate D2E/DX2 analytically ! ! A78 A(6,18,23) 123.0834 calculate D2E/DX2 analytically ! ! A79 A(14,18,19) 120.0575 calculate D2E/DX2 analytically ! ! A80 A(19,18,23) 81.9697 calculate D2E/DX2 analytically ! ! A81 A(1,20,12) 125.7511 calculate D2E/DX2 analytically ! ! A82 A(1,20,17) 87.8478 calculate D2E/DX2 analytically ! ! A83 A(1,20,21) 119.7204 calculate D2E/DX2 analytically ! ! A84 A(1,20,22) 108.0059 calculate D2E/DX2 analytically ! ! A85 A(7,20,12) 52.5229 calculate D2E/DX2 analytically ! ! A86 A(7,20,17) 46.705 calculate D2E/DX2 analytically ! ! A87 A(7,20,21) 120.8714 calculate D2E/DX2 analytically ! ! A88 A(7,20,22) 91.8286 calculate D2E/DX2 analytically ! ! A89 A(12,20,17) 46.5758 calculate D2E/DX2 analytically ! ! A90 A(12,20,22) 90.277 calculate D2E/DX2 analytically ! ! A91 A(16,20,22) 107.4181 calculate D2E/DX2 analytically ! ! A92 A(17,20,21) 75.5152 calculate D2E/DX2 analytically ! ! A93 A(17,20,22) 131.1864 calculate D2E/DX2 analytically ! ! A94 A(21,20,22) 126.5945 calculate D2E/DX2 analytically ! ! A95 A(2,22,14) 125.7621 calculate D2E/DX2 analytically ! ! A96 A(2,22,19) 87.9031 calculate D2E/DX2 analytically ! ! A97 A(2,22,20) 108.0008 calculate D2E/DX2 analytically ! ! A98 A(2,22,23) 119.7273 calculate D2E/DX2 analytically ! ! A99 A(6,22,14) 52.5209 calculate D2E/DX2 analytically ! ! A100 A(6,22,19) 46.7032 calculate D2E/DX2 analytically ! ! A101 A(6,22,20) 91.8353 calculate D2E/DX2 analytically ! ! A102 A(6,22,23) 120.8542 calculate D2E/DX2 analytically ! ! A103 A(14,22,19) 46.5596 calculate D2E/DX2 analytically ! ! A104 A(14,22,20) 90.235 calculate D2E/DX2 analytically ! ! A105 A(18,22,20) 107.396 calculate D2E/DX2 analytically ! ! A106 A(19,22,20) 131.1538 calculate D2E/DX2 analytically ! ! A107 A(19,22,23) 75.4861 calculate D2E/DX2 analytically ! ! A108 A(20,22,23) 126.5998 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 174.2908 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,8) -116.5656 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,2) -80.2731 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,8) -11.1295 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,2) -62.3297 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,8) 6.8138 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,2) -6.7299 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,8) 62.4137 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,6) 34.6652 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,11) -124.092 calculate D2E/DX2 analytically ! ! D11 D(5,1,7,6) 157.4374 calculate D2E/DX2 analytically ! ! D12 D(5,1,7,11) -1.3198 calculate D2E/DX2 analytically ! ! D13 D(3,1,16,12) 80.3656 calculate D2E/DX2 analytically ! ! D14 D(3,1,16,17) -154.7187 calculate D2E/DX2 analytically ! ! D15 D(3,1,16,21) 123.1771 calculate D2E/DX2 analytically ! ! D16 D(5,1,16,12) -146.0245 calculate D2E/DX2 analytically ! ! D17 D(5,1,16,17) -21.1087 calculate D2E/DX2 analytically ! ! D18 D(5,1,16,21) -103.2129 calculate D2E/DX2 analytically ! ! D19 D(10,1,16,12) 136.8305 calculate D2E/DX2 analytically ! ! D20 D(10,1,16,17) -98.2538 calculate D2E/DX2 analytically ! ! D21 D(10,1,16,21) 179.642 calculate D2E/DX2 analytically ! ! D22 D(3,1,20,12) -99.8498 calculate D2E/DX2 analytically ! ! D23 D(3,1,20,17) -128.8458 calculate D2E/DX2 analytically ! ! D24 D(3,1,20,21) 159.1933 calculate D2E/DX2 analytically ! ! D25 D(3,1,20,22) 4.0522 calculate D2E/DX2 analytically ! ! D26 D(5,1,20,12) 79.0044 calculate D2E/DX2 analytically ! ! D27 D(5,1,20,17) 50.0084 calculate D2E/DX2 analytically ! ! D28 D(5,1,20,21) -21.9525 calculate D2E/DX2 analytically ! ! D29 D(5,1,20,22) -177.0936 calculate D2E/DX2 analytically ! ! D30 D(10,1,20,12) -14.909 calculate D2E/DX2 analytically ! ! D31 D(10,1,20,17) -43.9051 calculate D2E/DX2 analytically ! ! D32 D(10,1,20,21) -115.866 calculate D2E/DX2 analytically ! ! D33 D(10,1,20,22) 88.993 calculate D2E/DX2 analytically ! ! D34 D(4,2,3,1) -174.3102 calculate D2E/DX2 analytically ! ! D35 D(4,2,3,10) 116.4962 calculate D2E/DX2 analytically ! ! D36 D(6,2,3,1) 80.2785 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,10) 11.0849 calculate D2E/DX2 analytically ! ! D38 D(18,2,3,1) 62.3138 calculate D2E/DX2 analytically ! ! D39 D(18,2,3,10) -6.8797 calculate D2E/DX2 analytically ! ! D40 D(22,2,3,1) 6.7222 calculate D2E/DX2 analytically ! ! D41 D(22,2,3,10) -62.4714 calculate D2E/DX2 analytically ! ! D42 D(3,2,6,7) -34.6212 calculate D2E/DX2 analytically ! ! D43 D(3,2,6,9) 124.0179 calculate D2E/DX2 analytically ! ! D44 D(4,2,6,7) -157.3853 calculate D2E/DX2 analytically ! ! D45 D(4,2,6,9) 1.2538 calculate D2E/DX2 analytically ! ! D46 D(3,2,18,14) -80.2875 calculate D2E/DX2 analytically ! ! D47 D(3,2,18,19) 154.776 calculate D2E/DX2 analytically ! ! D48 D(3,2,18,23) -123.1753 calculate D2E/DX2 analytically ! ! D49 D(4,2,18,14) 146.1117 calculate D2E/DX2 analytically ! ! D50 D(4,2,18,19) 21.1752 calculate D2E/DX2 analytically ! ! D51 D(4,2,18,23) 103.2239 calculate D2E/DX2 analytically ! ! D52 D(8,2,18,14) -136.8172 calculate D2E/DX2 analytically ! ! D53 D(8,2,18,19) 98.2462 calculate D2E/DX2 analytically ! ! D54 D(8,2,18,23) -179.7051 calculate D2E/DX2 analytically ! ! D55 D(3,2,22,14) 99.8178 calculate D2E/DX2 analytically ! ! D56 D(3,2,22,19) 128.8545 calculate D2E/DX2 analytically ! ! D57 D(3,2,22,20) -4.0297 calculate D2E/DX2 analytically ! ! D58 D(3,2,22,23) -159.1864 calculate D2E/DX2 analytically ! ! D59 D(4,2,22,14) -79.023 calculate D2E/DX2 analytically ! ! D60 D(4,2,22,19) -49.9863 calculate D2E/DX2 analytically ! ! D61 D(4,2,22,20) 177.1295 calculate D2E/DX2 analytically ! ! D62 D(4,2,22,23) 21.9728 calculate D2E/DX2 analytically ! ! D63 D(8,2,22,14) 14.8227 calculate D2E/DX2 analytically ! ! D64 D(8,2,22,19) 43.8594 calculate D2E/DX2 analytically ! ! D65 D(8,2,22,20) -89.0248 calculate D2E/DX2 analytically ! ! D66 D(8,2,22,23) 115.8185 calculate D2E/DX2 analytically ! ! D67 D(1,3,8,4) -133.651 calculate D2E/DX2 analytically ! ! D68 D(1,3,8,6) -15.4926 calculate D2E/DX2 analytically ! ! D69 D(10,3,8,4) -170.304 calculate D2E/DX2 analytically ! ! D70 D(10,3,8,6) -52.1456 calculate D2E/DX2 analytically ! ! D71 D(2,3,10,5) 133.6508 calculate D2E/DX2 analytically ! ! D72 D(2,3,10,7) 15.5835 calculate D2E/DX2 analytically ! ! D73 D(8,3,10,5) 170.2328 calculate D2E/DX2 analytically ! ! D74 D(8,3,10,7) 52.1655 calculate D2E/DX2 analytically ! ! D75 D(2,6,7,1) -0.0166 calculate D2E/DX2 analytically ! ! D76 D(2,6,7,10) 52.9874 calculate D2E/DX2 analytically ! ! D77 D(2,6,7,11) 169.7811 calculate D2E/DX2 analytically ! ! D78 D(2,6,7,16) -73.2263 calculate D2E/DX2 analytically ! ! D79 D(2,6,7,20) -28.1414 calculate D2E/DX2 analytically ! ! D80 D(8,6,7,1) -52.9715 calculate D2E/DX2 analytically ! ! D81 D(8,6,7,10) 0.0325 calculate D2E/DX2 analytically ! ! D82 D(8,6,7,11) 116.8262 calculate D2E/DX2 analytically ! ! D83 D(8,6,7,16) -126.1812 calculate D2E/DX2 analytically ! ! D84 D(8,6,7,20) -81.0964 calculate D2E/DX2 analytically ! ! D85 D(9,6,7,1) -169.7558 calculate D2E/DX2 analytically ! ! D86 D(9,6,7,10) -116.7518 calculate D2E/DX2 analytically ! ! D87 D(9,6,7,11) 0.0419 calculate D2E/DX2 analytically ! ! D88 D(9,6,7,16) 117.0345 calculate D2E/DX2 analytically ! ! D89 D(9,6,7,20) 162.1194 calculate D2E/DX2 analytically ! ! D90 D(18,6,7,1) 73.2335 calculate D2E/DX2 analytically ! ! D91 D(18,6,7,10) 126.2375 calculate D2E/DX2 analytically ! ! D92 D(18,6,7,11) -116.9688 calculate D2E/DX2 analytically ! ! D93 D(18,6,7,16) 0.0238 calculate D2E/DX2 analytically ! ! D94 D(18,6,7,20) 45.1087 calculate D2E/DX2 analytically ! ! D95 D(22,6,7,1) 28.1156 calculate D2E/DX2 analytically ! ! D96 D(22,6,7,10) 81.1196 calculate D2E/DX2 analytically ! ! D97 D(22,6,7,11) -162.0867 calculate D2E/DX2 analytically ! ! D98 D(22,6,7,16) -45.0941 calculate D2E/DX2 analytically ! ! D99 D(22,6,7,20) -0.0092 calculate D2E/DX2 analytically ! ! D100 D(7,6,8,3) 49.6057 calculate D2E/DX2 analytically ! ! D101 D(7,6,8,4) 104.1698 calculate D2E/DX2 analytically ! ! D102 D(9,6,8,3) 167.7645 calculate D2E/DX2 analytically ! ! D103 D(9,6,8,4) -137.6714 calculate D2E/DX2 analytically ! ! D104 D(18,6,8,3) -77.2435 calculate D2E/DX2 analytically ! ! D105 D(18,6,8,4) -22.6793 calculate D2E/DX2 analytically ! ! D106 D(22,6,8,3) -35.3661 calculate D2E/DX2 analytically ! ! D107 D(22,6,8,4) 19.198 calculate D2E/DX2 analytically ! ! D108 D(7,6,18,14) 32.8312 calculate D2E/DX2 analytically ! ! D109 D(7,6,18,19) -170.5756 calculate D2E/DX2 analytically ! ! D110 D(7,6,18,23) -72.9871 calculate D2E/DX2 analytically ! ! D111 D(8,6,18,14) 159.1839 calculate D2E/DX2 analytically ! ! D112 D(8,6,18,19) -44.2229 calculate D2E/DX2 analytically ! ! D113 D(8,6,18,23) 53.3655 calculate D2E/DX2 analytically ! ! D114 D(9,6,18,14) -85.6723 calculate D2E/DX2 analytically ! ! D115 D(9,6,18,19) 70.9209 calculate D2E/DX2 analytically ! ! D116 D(9,6,18,23) 168.5094 calculate D2E/DX2 analytically ! ! D117 D(7,6,22,14) 88.9081 calculate D2E/DX2 analytically ! ! D118 D(7,6,22,19) 151.0013 calculate D2E/DX2 analytically ! ! D119 D(7,6,22,20) 0.0196 calculate D2E/DX2 analytically ! ! D120 D(7,6,22,23) 135.5819 calculate D2E/DX2 analytically ! ! D121 D(8,6,22,14) -158.9372 calculate D2E/DX2 analytically ! ! D122 D(8,6,22,19) -96.8439 calculate D2E/DX2 analytically ! ! D123 D(8,6,22,20) 112.1743 calculate D2E/DX2 analytically ! ! D124 D(8,6,22,23) -112.2633 calculate D2E/DX2 analytically ! ! D125 D(9,6,22,14) -45.87 calculate D2E/DX2 analytically ! ! D126 D(9,6,22,19) 16.2233 calculate D2E/DX2 analytically ! ! D127 D(9,6,22,20) -134.7584 calculate D2E/DX2 analytically ! ! D128 D(9,6,22,23) 0.8039 calculate D2E/DX2 analytically ! ! D129 D(6,7,10,3) -49.6617 calculate D2E/DX2 analytically ! ! D130 D(6,7,10,5) -104.2122 calculate D2E/DX2 analytically ! ! D131 D(11,7,10,3) -167.8178 calculate D2E/DX2 analytically ! ! D132 D(11,7,10,5) 137.6317 calculate D2E/DX2 analytically ! ! D133 D(16,7,10,3) 77.1955 calculate D2E/DX2 analytically ! ! D134 D(16,7,10,5) 22.645 calculate D2E/DX2 analytically ! ! D135 D(20,7,10,3) 35.3232 calculate D2E/DX2 analytically ! ! D136 D(20,7,10,5) -19.2273 calculate D2E/DX2 analytically ! ! D137 D(6,7,16,12) -32.8735 calculate D2E/DX2 analytically ! ! D138 D(6,7,16,17) 170.5306 calculate D2E/DX2 analytically ! ! D139 D(6,7,16,21) 72.9298 calculate D2E/DX2 analytically ! ! D140 D(10,7,16,12) -159.2273 calculate D2E/DX2 analytically ! ! D141 D(10,7,16,17) 44.1767 calculate D2E/DX2 analytically ! ! D142 D(10,7,16,21) -53.424 calculate D2E/DX2 analytically ! ! D143 D(11,7,16,12) 85.6167 calculate D2E/DX2 analytically ! ! D144 D(11,7,16,17) -70.9792 calculate D2E/DX2 analytically ! ! D145 D(11,7,16,21) -168.58 calculate D2E/DX2 analytically ! ! D146 D(6,7,20,12) -88.9271 calculate D2E/DX2 analytically ! ! D147 D(6,7,20,17) -151.0415 calculate D2E/DX2 analytically ! ! D148 D(6,7,20,21) -135.541 calculate D2E/DX2 analytically ! ! D149 D(6,7,20,22) 0.0196 calculate D2E/DX2 analytically ! ! D150 D(10,7,20,12) 158.9279 calculate D2E/DX2 analytically ! ! D151 D(10,7,20,17) 96.8135 calculate D2E/DX2 analytically ! ! D152 D(10,7,20,21) 112.3141 calculate D2E/DX2 analytically ! ! D153 D(10,7,20,22) -112.1254 calculate D2E/DX2 analytically ! ! D154 D(11,7,20,12) 45.7551 calculate D2E/DX2 analytically ! ! D155 D(11,7,20,17) -16.3593 calculate D2E/DX2 analytically ! ! D156 D(11,7,20,21) -0.8588 calculate D2E/DX2 analytically ! ! D157 D(11,7,20,22) 134.7018 calculate D2E/DX2 analytically ! ! D158 D(13,12,14,15) 0.0029 calculate D2E/DX2 analytically ! ! D159 D(13,12,14,18) -165.814 calculate D2E/DX2 analytically ! ! D160 D(13,12,14,22) -116.0615 calculate D2E/DX2 analytically ! ! D161 D(13,12,14,23) -97.9767 calculate D2E/DX2 analytically ! ! D162 D(16,12,14,15) 165.8148 calculate D2E/DX2 analytically ! ! D163 D(16,12,14,18) -0.0021 calculate D2E/DX2 analytically ! ! D164 D(16,12,14,22) 49.7504 calculate D2E/DX2 analytically ! ! D165 D(16,12,14,23) 67.8352 calculate D2E/DX2 analytically ! ! D166 D(20,12,14,15) 116.0577 calculate D2E/DX2 analytically ! ! D167 D(20,12,14,18) -49.7592 calculate D2E/DX2 analytically ! ! D168 D(20,12,14,22) -0.0068 calculate D2E/DX2 analytically ! ! D169 D(20,12,14,23) 18.0781 calculate D2E/DX2 analytically ! ! D170 D(21,12,14,15) 97.9586 calculate D2E/DX2 analytically ! ! D171 D(21,12,14,18) -67.8583 calculate D2E/DX2 analytically ! ! D172 D(21,12,14,22) -18.1059 calculate D2E/DX2 analytically ! ! D173 D(21,12,14,23) -0.021 calculate D2E/DX2 analytically ! ! D174 D(13,12,16,1) 105.1813 calculate D2E/DX2 analytically ! ! D175 D(13,12,16,7) -159.3495 calculate D2E/DX2 analytically ! ! D176 D(13,12,16,17) -3.7208 calculate D2E/DX2 analytically ! ! D177 D(14,12,16,1) -60.5279 calculate D2E/DX2 analytically ! ! D178 D(14,12,16,7) 34.9413 calculate D2E/DX2 analytically ! ! D179 D(14,12,16,17) -169.43 calculate D2E/DX2 analytically ! ! D180 D(13,12,20,1) -125.4001 calculate D2E/DX2 analytically ! ! D181 D(13,12,20,7) -145.9129 calculate D2E/DX2 analytically ! ! D182 D(13,12,20,17) -83.5668 calculate D2E/DX2 analytically ! ! D183 D(13,12,20,22) 121.9951 calculate D2E/DX2 analytically ! ! D184 D(14,12,20,1) 112.6182 calculate D2E/DX2 analytically ! ! D185 D(14,12,20,7) 92.1054 calculate D2E/DX2 analytically ! ! D186 D(14,12,20,17) 154.4515 calculate D2E/DX2 analytically ! ! D187 D(14,12,20,22) 0.0134 calculate D2E/DX2 analytically ! ! D188 D(12,14,18,2) 60.4783 calculate D2E/DX2 analytically ! ! D189 D(12,14,18,6) -34.9264 calculate D2E/DX2 analytically ! ! D190 D(12,14,18,19) 169.4407 calculate D2E/DX2 analytically ! ! D191 D(15,14,18,2) -105.2367 calculate D2E/DX2 analytically ! ! D192 D(15,14,18,6) 159.3586 calculate D2E/DX2 analytically ! ! D193 D(15,14,18,19) 3.7256 calculate D2E/DX2 analytically ! ! D194 D(12,14,22,2) -112.5555 calculate D2E/DX2 analytically ! ! D195 D(12,14,22,6) -92.1193 calculate D2E/DX2 analytically ! ! D196 D(12,14,22,19) -154.4701 calculate D2E/DX2 analytically ! ! D197 D(12,14,22,20) 0.0134 calculate D2E/DX2 analytically ! ! D198 D(15,14,22,2) 125.4653 calculate D2E/DX2 analytically ! ! D199 D(15,14,22,6) 145.9015 calculate D2E/DX2 analytically ! ! D200 D(15,14,22,19) 83.5507 calculate D2E/DX2 analytically ! ! D201 D(15,14,22,20) -121.9658 calculate D2E/DX2 analytically ! ! D202 D(20,16,21,12) -109.0207 calculate D2E/DX2 analytically ! ! D203 D(22,18,23,14) 108.9697 calculate D2E/DX2 analytically ! ! D204 D(1,20,22,2) -0.0137 calculate D2E/DX2 analytically ! ! D205 D(1,20,22,6) -75.519 calculate D2E/DX2 analytically ! ! D206 D(1,20,22,14) -128.0265 calculate D2E/DX2 analytically ! ! D207 D(1,20,22,18) -102.9483 calculate D2E/DX2 analytically ! ! D208 D(1,20,22,19) -103.4816 calculate D2E/DX2 analytically ! ! D209 D(1,20,22,23) 152.9563 calculate D2E/DX2 analytically ! ! D210 D(7,20,22,2) 75.4947 calculate D2E/DX2 analytically ! ! D211 D(7,20,22,6) -0.0105 calculate D2E/DX2 analytically ! ! D212 D(7,20,22,14) -52.518 calculate D2E/DX2 analytically ! ! D213 D(7,20,22,18) -27.4398 calculate D2E/DX2 analytically ! ! D214 D(7,20,22,19) -27.9731 calculate D2E/DX2 analytically ! ! D215 D(7,20,22,23) -131.5352 calculate D2E/DX2 analytically ! ! D216 D(12,20,22,2) 128.0059 calculate D2E/DX2 analytically ! ! D217 D(12,20,22,6) 52.5006 calculate D2E/DX2 analytically ! ! D218 D(12,20,22,14) -0.0069 calculate D2E/DX2 analytically ! ! D219 D(12,20,22,18) 25.0713 calculate D2E/DX2 analytically ! ! D220 D(12,20,22,19) 24.538 calculate D2E/DX2 analytically ! ! D221 D(12,20,22,23) -79.0241 calculate D2E/DX2 analytically ! ! D222 D(16,20,22,2) 102.9041 calculate D2E/DX2 analytically ! ! D223 D(16,20,22,6) 27.3988 calculate D2E/DX2 analytically ! ! D224 D(16,20,22,14) -25.1087 calculate D2E/DX2 analytically ! ! D225 D(16,20,22,18) -0.0305 calculate D2E/DX2 analytically ! ! D226 D(16,20,22,19) -0.5638 calculate D2E/DX2 analytically ! ! D227 D(16,20,22,23) -104.1259 calculate D2E/DX2 analytically ! ! D228 D(17,20,22,2) 103.3974 calculate D2E/DX2 analytically ! ! D229 D(17,20,22,6) 27.8922 calculate D2E/DX2 analytically ! ! D230 D(17,20,22,14) -24.6153 calculate D2E/DX2 analytically ! ! D231 D(17,20,22,18) 0.4629 calculate D2E/DX2 analytically ! ! D232 D(17,20,22,19) -0.0704 calculate D2E/DX2 analytically ! ! D233 D(17,20,22,23) -103.6325 calculate D2E/DX2 analytically ! ! D234 D(21,20,22,2) -152.9666 calculate D2E/DX2 analytically ! ! D235 D(21,20,22,6) 131.5282 calculate D2E/DX2 analytically ! ! D236 D(21,20,22,14) 79.0207 calculate D2E/DX2 analytically ! ! D237 D(21,20,22,18) 104.0989 calculate D2E/DX2 analytically ! ! D238 D(21,20,22,19) 103.5656 calculate D2E/DX2 analytically ! ! D239 D(21,20,22,23) 0.0035 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438231 -1.144398 -0.204898 2 6 0 1.437926 1.144621 -0.205262 3 8 0 1.967645 0.000275 0.392639 4 8 0 1.817052 2.239304 0.071968 5 8 0 1.817739 -2.238982 0.072286 6 6 0 -0.941741 0.780209 1.441019 7 6 0 -0.941295 -0.778765 1.441796 8 1 0 0.010146 1.179188 1.755354 9 1 0 -1.670004 1.125013 2.167300 10 1 0 0.010731 -1.176785 1.757097 11 1 0 -1.669916 -1.123150 2.167912 12 6 0 -2.297714 -0.699793 -0.654166 13 1 0 -2.851863 -1.226784 -1.407060 14 6 0 -2.298331 0.697749 -0.654756 15 1 0 -2.853004 1.223553 -1.408094 16 6 0 -1.372083 -1.363002 0.107670 17 1 0 -1.241644 -2.422981 -0.005715 18 6 0 -1.373427 1.362715 0.106460 19 1 0 -1.244461 2.422718 -0.008070 20 6 0 0.385779 -0.686669 -1.141973 21 1 0 0.076032 -1.320770 -1.937328 22 6 0 0.385745 0.686500 -1.142330 23 1 0 0.075953 1.320224 -1.937906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289019 0.000000 3 O 1.395567 1.395570 0.000000 4 O 3.416080 1.191186 2.266883 0.000000 5 O 1.191206 3.416147 2.267018 4.478286 0.000000 6 C 3.475258 2.916479 3.189345 3.407961 4.313198 7 C 2.916750 3.474609 3.188976 4.312035 3.408821 8 H 3.358730 2.425647 2.660570 2.687479 4.217108 9 H 4.520915 3.910072 4.200827 4.218011 5.279195 10 H 2.426567 3.358074 2.660212 4.215699 2.689262 11 H 3.910404 4.520334 4.200658 5.278070 4.219060 12 C 3.789037 4.190273 4.447379 5.108509 4.453514 13 H 4.456107 5.046798 5.288880 6.000005 5.001819 14 C 4.190200 3.789638 4.447702 4.454312 5.108328 15 H 5.046739 4.457030 5.289396 5.003175 5.999709 16 C 2.836080 3.779186 3.618496 4.811285 3.308105 17 H 2.975933 4.466285 4.041088 5.576608 3.065903 18 C 3.779944 2.836977 3.619517 3.308890 4.812165 19 H 4.467650 2.977854 4.043071 3.068046 5.578080 20 C 1.481648 2.310425 2.308512 3.476135 2.436106 21 H 2.210884 3.306503 3.279040 4.443259 2.813397 22 C 2.310561 1.481572 2.308558 2.436054 3.476254 23 H 3.306581 2.210851 3.279055 2.813490 4.443269 6 7 8 9 10 6 C 0.000000 7 C 1.558974 0.000000 8 H 1.078925 2.199350 0.000000 9 H 1.084777 2.163734 1.730762 0.000000 10 H 2.199303 1.078976 2.355974 2.879481 0.000000 11 H 2.163651 1.084774 2.879856 2.248163 1.730959 12 C 2.901529 2.497832 3.829174 3.418275 3.372036 13 H 3.973429 3.459331 4.897005 4.438895 4.267181 14 C 2.497881 2.901236 3.371866 2.922559 3.829188 15 H 3.459324 3.973132 4.266966 3.767312 4.897043 16 C 2.560540 1.518816 3.329887 3.243617 2.160431 17 H 3.527521 2.211096 4.200472 4.182553 2.495787 18 C 1.518787 2.560429 2.160280 2.095596 3.330099 19 H 2.211184 3.527537 2.496011 2.568533 4.200922 20 C 3.253596 2.906109 3.466558 4.296478 2.964031 21 H 4.106483 3.570322 4.459824 5.087088 3.697806 22 C 2.905975 3.253574 2.963172 3.920720 3.466864 23 H 3.569937 4.106450 3.696538 4.465332 4.460085 11 12 13 14 15 11 H 0.000000 12 C 2.921898 0.000000 13 H 3.766718 1.073150 0.000000 14 C 3.417314 1.397542 2.139202 0.000000 15 H 4.437852 2.139162 2.450337 1.073150 0.000000 16 C 2.095431 1.370049 2.121959 2.384517 3.343790 17 H 2.568586 2.122534 2.446929 3.358094 4.226152 18 C 3.242995 2.384701 3.343953 1.370065 2.121883 19 H 4.181996 3.358103 4.226083 2.122348 2.446523 20 C 3.920681 2.727501 3.293072 3.059157 3.769547 21 H 4.465466 2.768896 2.977010 3.370016 3.915727 22 C 4.296310 3.059586 3.769992 2.728025 3.293714 23 H 5.086834 3.370868 3.916778 2.769688 2.978059 16 17 18 19 20 16 C 0.000000 17 H 1.073977 0.000000 18 C 2.725718 3.789650 0.000000 19 H 3.789638 4.845700 1.073944 0.000000 20 C 2.260335 2.637113 2.975461 3.689405 0.000000 21 H 2.506160 2.585008 3.671388 4.413552 1.063305 22 C 2.975385 3.689060 2.260847 2.637910 1.373169 23 H 3.671633 4.413729 2.506380 2.585199 2.181083 21 22 23 21 H 0.000000 22 C 2.181072 0.000000 23 H 2.640994 1.063258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438231 -1.144399 -0.204898 2 6 0 1.437926 1.144620 -0.205262 3 8 0 1.967645 0.000274 0.392639 4 8 0 1.817053 2.239303 0.071968 5 8 0 1.817738 -2.238983 0.072286 6 6 0 -0.941741 0.780209 1.441019 7 6 0 -0.941295 -0.778765 1.441796 8 1 0 0.010147 1.179188 1.755354 9 1 0 -1.670004 1.125014 2.167300 10 1 0 0.010731 -1.176785 1.757097 11 1 0 -1.669916 -1.123149 2.167912 12 6 0 -2.297714 -0.699792 -0.654166 13 1 0 -2.851863 -1.226783 -1.407060 14 6 0 -2.298331 0.697750 -0.654756 15 1 0 -2.853003 1.223554 -1.408094 16 6 0 -1.372084 -1.363001 0.107670 17 1 0 -1.241645 -2.422981 -0.005715 18 6 0 -1.373426 1.362716 0.106460 19 1 0 -1.244460 2.422718 -0.008070 20 6 0 0.385779 -0.686669 -1.141973 21 1 0 0.076031 -1.320770 -1.937328 22 6 0 0.385745 0.686500 -1.142330 23 1 0 0.075954 1.320224 -1.937906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022972 0.9007204 0.6864609 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2534729103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\ExoHF321GNFDA_new.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591111 A.U. after 1 cycles Convg = 0.9090D-09 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.84D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.12D-06 3.53D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.33D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.61D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.66D-10 2.80D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.47D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.62D-13 2.56D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.29D-14 5.24D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 9.81D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.77D-02 4.98D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-04 3.10D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.25D-06 3.68D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.25D-08 2.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.18D-10 2.69D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.86D-12 2.33D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-14 1.11D-08. Inverted reduced A of dimension 472 with in-core refinement. Isotropic polarizability for W= 0.000000 96.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52374 -20.47534 -20.47484 -11.35485 -11.35393 Alpha occ. eigenvalues -- -11.22302 -11.22232 -11.22170 -11.22134 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19403 -11.19367 -1.50653 -1.44276 Alpha occ. eigenvalues -- -1.39047 -1.17840 -1.11758 -1.04656 -1.04305 Alpha occ. eigenvalues -- -0.94129 -0.87698 -0.84843 -0.83769 -0.79469 Alpha occ. eigenvalues -- -0.73202 -0.70680 -0.69602 -0.69209 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61803 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57841 -0.57401 -0.57258 -0.51826 -0.51783 Alpha occ. eigenvalues -- -0.49787 -0.48471 -0.47217 -0.46048 -0.44076 Alpha occ. eigenvalues -- -0.35525 -0.32325 Alpha virt. eigenvalues -- 0.05808 0.09590 0.21741 0.22483 0.23861 Alpha virt. eigenvalues -- 0.27486 0.28344 0.28731 0.30202 0.30690 Alpha virt. eigenvalues -- 0.33304 0.33923 0.35535 0.36077 0.38310 Alpha virt. eigenvalues -- 0.38934 0.40577 0.41110 0.42102 0.44811 Alpha virt. eigenvalues -- 0.47681 0.49051 0.56534 0.57756 0.64789 Alpha virt. eigenvalues -- 0.67550 0.68325 0.72606 0.83605 0.88135 Alpha virt. eigenvalues -- 0.89025 0.90476 0.93511 0.94385 0.98049 Alpha virt. eigenvalues -- 0.98421 1.00142 1.01706 1.03176 1.03628 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07979 1.10517 1.11753 Alpha virt. eigenvalues -- 1.13160 1.16326 1.18565 1.21670 1.23286 Alpha virt. eigenvalues -- 1.26240 1.26630 1.29428 1.29753 1.30149 Alpha virt. eigenvalues -- 1.32040 1.33760 1.34168 1.35387 1.38446 Alpha virt. eigenvalues -- 1.40049 1.42167 1.43182 1.50874 1.54289 Alpha virt. eigenvalues -- 1.60821 1.64321 1.70221 1.76957 1.77238 Alpha virt. eigenvalues -- 1.82419 1.88873 1.90563 1.93176 1.93628 Alpha virt. eigenvalues -- 1.96269 1.96589 2.00681 2.02861 2.09142 Alpha virt. eigenvalues -- 2.14234 2.16484 2.32305 2.43098 2.51563 Alpha virt. eigenvalues -- 2.63996 3.29703 3.57290 3.74179 3.96324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.406618 -0.082169 0.185071 -0.001272 0.565212 0.002127 2 C -0.082169 4.406673 0.185106 0.565191 -0.001273 -0.018062 3 O 0.185071 0.185106 8.639813 -0.045021 -0.044999 0.000839 4 O -0.001272 0.565191 -0.045021 8.142160 -0.000001 -0.002747 5 O 0.565212 -0.001273 -0.044999 -0.000001 8.142113 0.000035 6 C 0.002127 -0.018062 0.000839 -0.002747 0.000035 5.494777 7 C -0.018032 0.002127 0.000844 0.000035 -0.002734 0.219379 8 H -0.000184 0.002835 0.000581 0.003017 -0.000009 0.380039 9 H 0.000004 0.000034 0.000026 -0.000020 0.000000 0.396840 10 H 0.002822 -0.000185 0.000595 -0.000009 0.002988 -0.032861 11 H 0.000034 0.000004 0.000026 0.000000 -0.000020 -0.043395 12 C 0.000026 0.000285 -0.000014 0.000002 0.000030 0.009939 13 H -0.000020 0.000002 0.000000 0.000000 0.000000 -0.000001 14 C 0.000285 0.000027 -0.000014 0.000030 0.000002 -0.105615 15 H 0.000002 -0.000020 0.000000 0.000000 0.000000 0.001922 16 C -0.005697 0.001197 -0.000443 0.000001 -0.000239 -0.063607 17 H 0.000764 -0.000021 0.000022 0.000000 0.001411 0.002203 18 C 0.001196 -0.005641 -0.000439 -0.000234 0.000001 0.263972 19 H -0.000021 0.000759 0.000022 0.001398 0.000000 -0.033031 20 C 0.145330 -0.075662 -0.104287 0.003660 -0.082063 -0.002607 21 H -0.025840 0.002258 0.001394 -0.000003 -0.000910 0.000012 22 C -0.075615 0.145331 -0.104306 -0.082065 0.003661 -0.015603 23 H 0.002257 -0.025840 0.001393 -0.000911 -0.000003 0.000205 7 8 9 10 11 12 1 C -0.018032 -0.000184 0.000004 0.002822 0.000034 0.000026 2 C 0.002127 0.002835 0.000034 -0.000185 0.000004 0.000285 3 O 0.000844 0.000581 0.000026 0.000595 0.000026 -0.000014 4 O 0.000035 0.003017 -0.000020 -0.000009 0.000000 0.000002 5 O -0.002734 -0.000009 0.000000 0.002988 -0.000020 0.000030 6 C 0.219379 0.380039 0.396840 -0.032861 -0.043395 0.009939 7 C 5.494712 -0.032853 -0.043379 0.380085 0.396823 -0.105645 8 H -0.032853 0.457568 -0.025192 -0.004038 0.001859 -0.000265 9 H -0.043379 -0.025192 0.472145 0.001857 -0.006035 0.000166 10 H 0.380085 -0.004038 0.001857 0.457510 -0.025161 0.003846 11 H 0.396823 0.001859 -0.006035 -0.025161 0.472156 -0.001974 12 C -0.105645 -0.000265 0.000166 0.003846 -0.001974 5.267064 13 H 0.001922 0.000001 -0.000006 -0.000026 -0.000026 0.404823 14 C 0.009926 0.003846 -0.001967 -0.000265 0.000169 0.422044 15 H 0.000000 -0.000026 -0.000026 0.000001 -0.000006 -0.034959 16 C 0.263965 0.002903 0.003715 -0.042821 -0.053596 0.441477 17 H -0.033046 -0.000038 -0.000021 -0.000602 -0.000869 -0.036338 18 C -0.063621 -0.042845 -0.053568 0.002904 0.003716 -0.103341 19 H 0.002203 -0.000601 -0.000869 -0.000038 -0.000021 0.003159 20 C -0.015604 0.000572 -0.000019 -0.004767 0.001204 -0.026811 21 H 0.000206 -0.000008 0.000001 0.000035 0.000001 -0.005101 22 C -0.002610 -0.004791 0.001203 0.000573 -0.000019 -0.030572 23 H 0.000012 0.000035 0.000001 -0.000008 0.000001 -0.000014 13 14 15 16 17 18 1 C -0.000020 0.000285 0.000002 -0.005697 0.000764 0.001196 2 C 0.000002 0.000027 -0.000020 0.001197 -0.000021 -0.005641 3 O 0.000000 -0.000014 0.000000 -0.000443 0.000022 -0.000439 4 O 0.000000 0.000030 0.000000 0.000001 0.000000 -0.000234 5 O 0.000000 0.000002 0.000000 -0.000239 0.001411 0.000001 6 C -0.000001 -0.105615 0.001922 -0.063607 0.002203 0.263972 7 C 0.001922 0.009926 0.000000 0.263965 -0.033046 -0.063621 8 H 0.000001 0.003846 -0.000026 0.002903 -0.000038 -0.042845 9 H -0.000006 -0.001967 -0.000026 0.003715 -0.000021 -0.053568 10 H -0.000026 -0.000265 0.000001 -0.042821 -0.000602 0.002904 11 H -0.000026 0.000169 -0.000006 -0.053596 -0.000869 0.003716 12 C 0.404823 0.422044 -0.034959 0.441477 -0.036338 -0.103341 13 H 0.422446 -0.034951 -0.001637 -0.036913 -0.002020 0.002527 14 C -0.034951 5.267095 0.404826 -0.103405 0.003160 0.441527 15 H -0.001637 0.404826 0.422484 0.002529 -0.000032 -0.036924 16 C -0.036913 -0.103405 0.002529 5.466383 0.397106 -0.041930 17 H -0.002020 0.003160 -0.000032 0.397106 0.415074 0.000028 18 C 0.002527 0.441527 -0.036924 -0.041930 0.000028 5.465967 19 H -0.000032 -0.036379 -0.002021 0.000028 0.000001 0.397148 20 C 0.000893 -0.030595 -0.000005 0.046141 -0.009934 -0.019623 21 H 0.000138 -0.000014 0.000000 -0.009614 0.000216 0.000604 22 C -0.000005 -0.026768 0.000893 -0.019634 0.000446 0.046148 23 H 0.000000 -0.005087 0.000138 0.000604 -0.000007 -0.009590 19 20 21 22 23 1 C -0.000021 0.145330 -0.025840 -0.075615 0.002257 2 C 0.000759 -0.075662 0.002258 0.145331 -0.025840 3 O 0.000022 -0.104287 0.001394 -0.104306 0.001393 4 O 0.001398 0.003660 -0.000003 -0.082065 -0.000911 5 O 0.000000 -0.082063 -0.000910 0.003661 -0.000003 6 C -0.033031 -0.002607 0.000012 -0.015603 0.000205 7 C 0.002203 -0.015604 0.000206 -0.002610 0.000012 8 H -0.000601 0.000572 -0.000008 -0.004791 0.000035 9 H -0.000869 -0.000019 0.000001 0.001203 0.000001 10 H -0.000038 -0.004767 0.000035 0.000573 -0.000008 11 H -0.000021 0.001204 0.000001 -0.000019 0.000001 12 C 0.003159 -0.026811 -0.005101 -0.030572 -0.000014 13 H -0.000032 0.000893 0.000138 -0.000005 0.000000 14 C -0.036379 -0.030595 -0.000014 -0.026768 -0.005087 15 H -0.002021 -0.000005 0.000000 0.000893 0.000138 16 C 0.000028 0.046141 -0.009614 -0.019634 0.000604 17 H 0.000001 -0.009934 0.000216 0.000446 -0.000007 18 C 0.397148 -0.019623 0.000604 0.046148 -0.009590 19 H 0.415112 0.000444 -0.000007 -0.009898 0.000215 20 C 0.000444 5.966526 0.395167 0.187469 -0.024587 21 H -0.000007 0.395167 0.378476 -0.024587 -0.000122 22 C -0.009898 0.187469 -0.024587 5.966399 0.395179 23 H 0.000215 -0.024587 -0.000122 0.395179 0.378431 Mulliken atomic charges: 1 1 C 0.897102 2 C 0.897043 3 O -0.716210 4 O -0.583212 5 O -0.583201 6 C -0.454761 7 C -0.454715 8 H 0.257593 9 H 0.255109 10 H 0.257568 11 H 0.255130 12 C -0.207825 13 H 0.242884 14 C -0.207878 15 H 0.242861 16 C -0.248151 17 H 0.262498 18 C -0.247985 19 H 0.262428 20 C -0.350842 21 H 0.287697 22 C -0.350830 23 H 0.287697 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.897102 2 C 0.897043 3 O -0.716210 4 O -0.583212 5 O -0.583201 6 C 0.057941 7 C 0.057983 12 C 0.035059 14 C 0.034983 16 C 0.014347 18 C 0.014443 20 C -0.063145 22 C -0.063132 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.222182 2 C 1.222302 3 O -0.869342 4 O -0.765550 5 O -0.765506 6 C 0.049045 7 C 0.049130 8 H 0.028672 9 H 0.008237 10 H 0.028657 11 H 0.008240 12 C -0.094092 13 H 0.058629 14 C -0.094397 15 H 0.058563 16 C -0.059803 17 H 0.038264 18 C -0.059326 19 H 0.038162 20 C -0.089963 21 H 0.039179 22 C -0.090552 23 H 0.039272 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.222182 2 C 1.222302 3 O -0.869342 4 O -0.765550 5 O -0.765506 6 C 0.085953 7 C 0.086027 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.035463 13 H 0.000000 14 C -0.035835 15 H 0.000000 16 C -0.021540 17 H 0.000000 18 C -0.021164 19 H 0.000000 20 C -0.050784 21 H 0.000000 22 C -0.051280 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.7061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5125 Y= -0.0012 Z= -2.2069 Tot= 5.9379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0141 YY= -84.6374 ZZ= -70.1078 XY= -0.0007 XZ= -2.0886 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7610 YY= -4.3843 ZZ= 10.1453 XY= -0.0007 XZ= -2.0886 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5605 YYY= -0.0087 ZZZ= 1.6712 XYY= -30.7324 XXY= 0.0104 XXZ= -14.3797 XZZ= -0.5368 YZZ= 0.0026 YYZ= -5.9613 XYZ= -0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.9663 YYYY= -857.6442 ZZZZ= -408.6923 XXXY= 0.0199 XXXZ= 12.8982 YYYX= -0.0174 YYYZ= 0.0062 ZZZX= 7.5764 ZZZY= -0.0016 XXYY= -375.5063 XXZZ= -245.9652 YYZZ= -186.0691 XXYZ= 0.0135 YYXZ= 0.9494 ZZXY= -0.0019 N-N= 8.242534729103D+02 E-N=-3.065626823155D+03 KE= 6.044407116070D+02 Exact polarizability: 102.644 0.003 111.382 5.201 -0.002 74.902 Approx polarizability: 99.868 0.007 122.587 7.894 -0.005 70.671 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.8516 -0.0007 -0.0006 -0.0004 3.0063 3.1252 Low frequencies --- 3.9226 42.4349 131.4328 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -647.8516 42.4343 131.4327 Red. masses -- 7.8726 4.4549 6.9152 Frc consts -- 1.9468 0.0047 0.0704 IR Inten -- 67.5026 0.5146 0.0050 Raman Activ -- 123.0273 0.4904 3.1640 Depolar (P) -- 0.5617 0.7500 0.7500 Depolar (U) -- 0.7194 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 2 6 -0.03 0.01 0.00 0.00 -0.05 0.08 -0.11 -0.06 0.02 3 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 4 8 0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.11 5 8 0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 -0.01 -0.11 6 6 0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 7 6 0.01 0.00 0.00 0.11 0.19 0.05 -0.04 0.03 0.01 8 1 -0.02 -0.01 0.10 -0.18 0.34 -0.03 0.03 -0.01 0.07 9 1 -0.10 0.03 -0.13 -0.19 0.14 -0.11 -0.01 0.08 -0.09 10 1 -0.02 0.01 0.10 0.18 0.35 0.02 -0.03 -0.01 -0.07 11 1 -0.10 -0.03 -0.13 0.19 0.14 0.11 0.01 0.08 0.09 12 6 -0.04 0.10 -0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 13 1 -0.21 0.00 0.15 0.07 -0.19 0.12 -0.18 0.18 0.07 14 6 -0.04 -0.10 -0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 15 1 -0.21 0.00 0.15 -0.07 -0.19 -0.12 0.18 0.18 -0.07 16 6 0.33 0.09 -0.17 0.11 0.04 0.11 -0.19 0.04 0.06 17 1 0.13 0.06 -0.07 0.17 0.04 0.20 -0.35 0.02 0.09 18 6 0.33 -0.09 -0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 19 1 0.13 -0.06 -0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 20 6 -0.28 -0.11 0.23 -0.02 0.02 -0.03 0.02 -0.15 0.04 21 1 0.21 0.04 -0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 22 6 -0.29 0.11 0.23 0.02 0.02 0.03 -0.02 -0.15 -0.04 23 1 0.21 -0.04 -0.10 0.05 0.07 0.04 0.00 -0.20 -0.08 4 5 6 A A A Frequencies -- 155.0794 192.6995 230.1035 Red. masses -- 8.9811 13.6502 5.5521 Frc consts -- 0.1273 0.2986 0.1732 IR Inten -- 6.3391 0.2313 0.8691 Raman Activ -- 1.5771 0.1579 2.2041 Depolar (P) -- 0.4312 0.7498 0.7500 Depolar (U) -- 0.6026 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.03 0.13 -0.01 -0.04 0.04 -0.07 0.07 2 6 0.12 -0.01 0.03 0.13 0.01 -0.04 -0.04 -0.07 -0.06 3 8 0.11 0.00 0.04 0.60 0.00 -0.50 0.00 -0.05 0.00 4 8 0.33 -0.02 -0.19 -0.15 0.04 0.23 -0.10 -0.05 -0.06 5 8 0.33 0.02 -0.19 -0.15 -0.04 0.23 0.10 -0.05 0.06 6 6 -0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 0.05 0.09 7 6 -0.23 0.00 0.03 -0.12 0.00 0.00 0.08 0.05 -0.09 8 1 -0.22 -0.02 0.04 -0.12 0.02 -0.01 -0.09 0.12 0.04 9 1 -0.24 0.01 0.02 -0.12 0.00 0.00 -0.05 -0.10 0.20 10 1 -0.22 0.02 0.04 -0.12 -0.02 -0.01 0.09 0.12 -0.04 11 1 -0.24 -0.01 0.02 -0.12 0.00 0.00 0.05 -0.10 -0.20 12 6 -0.12 0.00 -0.05 -0.07 0.00 -0.03 0.10 0.10 -0.09 13 1 -0.07 0.00 -0.08 -0.05 0.00 -0.04 0.16 0.12 -0.15 14 6 -0.12 0.00 -0.05 -0.07 0.00 -0.03 -0.10 0.10 0.09 15 1 -0.07 0.00 -0.08 -0.05 0.00 -0.04 -0.16 0.12 0.15 16 6 -0.18 0.00 0.02 -0.08 0.00 -0.01 0.23 0.13 -0.19 17 1 -0.20 -0.01 0.04 -0.08 0.00 0.00 0.25 0.14 -0.23 18 6 -0.17 0.00 0.02 -0.08 0.00 -0.01 -0.23 0.13 0.19 19 1 -0.20 0.01 0.04 -0.08 0.00 0.00 -0.25 0.14 0.22 20 6 -0.05 0.00 0.19 -0.02 0.00 0.10 -0.04 -0.12 0.06 21 1 -0.05 0.01 0.17 -0.09 0.00 0.13 0.08 -0.15 0.02 22 6 -0.05 0.00 0.19 -0.02 0.00 0.10 0.04 -0.12 -0.06 23 1 -0.05 -0.02 0.17 -0.09 0.00 0.13 -0.08 -0.15 -0.02 7 8 9 A A A Frequencies -- 263.2572 265.1568 403.2531 Red. masses -- 1.9066 3.7356 3.4709 Frc consts -- 0.0779 0.1547 0.3325 IR Inten -- 0.0174 3.6646 5.7704 Raman Activ -- 0.7891 4.9268 12.1846 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8544 0.6172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.05 -0.03 0.00 0.06 2 6 0.00 0.00 -0.01 0.03 0.00 0.05 -0.03 0.00 0.06 3 8 0.00 -0.01 0.00 0.01 0.00 0.05 0.05 0.00 0.04 4 8 -0.03 0.00 0.04 0.05 -0.02 0.07 -0.06 0.04 -0.07 5 8 0.02 0.00 -0.05 0.05 0.02 0.07 -0.06 -0.04 -0.07 6 6 0.16 0.03 -0.05 0.14 0.00 -0.16 0.15 -0.01 -0.05 7 6 -0.16 0.03 0.06 0.13 0.00 -0.16 0.15 0.01 -0.05 8 1 0.30 -0.13 -0.29 0.18 0.01 -0.29 0.20 0.00 -0.25 9 1 0.41 0.23 0.11 0.26 -0.01 -0.05 0.32 -0.01 0.13 10 1 -0.31 -0.12 0.30 0.15 -0.02 -0.26 0.20 0.00 -0.25 11 1 -0.42 0.23 -0.11 0.22 0.03 -0.06 0.32 0.01 0.13 12 6 0.05 -0.04 -0.04 -0.20 0.00 0.07 0.08 0.00 -0.13 13 1 0.12 -0.04 -0.09 -0.38 -0.01 0.20 0.21 -0.01 -0.22 14 6 -0.04 -0.04 0.04 -0.21 0.00 0.08 0.08 0.00 -0.13 15 1 -0.10 -0.04 0.08 -0.39 0.00 0.21 0.21 0.01 -0.22 16 6 0.05 0.00 0.00 -0.06 0.00 -0.09 -0.10 -0.02 0.04 17 1 0.11 0.01 0.01 -0.10 -0.01 -0.11 -0.16 -0.03 0.08 18 6 -0.04 0.00 0.01 -0.07 0.00 -0.09 -0.10 0.02 0.04 19 1 -0.10 0.01 -0.01 -0.11 0.01 -0.11 -0.16 0.03 0.08 20 6 -0.02 0.00 0.02 0.03 0.00 0.02 -0.09 0.01 0.15 21 1 0.00 0.00 0.01 0.05 0.00 0.01 -0.10 0.00 0.17 22 6 0.01 0.00 -0.02 0.03 0.00 0.02 -0.09 -0.01 0.15 23 1 0.00 0.00 -0.01 0.05 0.00 0.00 -0.10 0.00 0.17 10 11 12 A A A Frequencies -- 436.2020 483.8117 588.0925 Red. masses -- 8.3175 6.0045 4.1047 Frc consts -- 0.9324 0.8281 0.8364 IR Inten -- 11.0828 0.3503 0.2500 Raman Activ -- 1.5540 10.4074 5.7860 Depolar (P) -- 0.7479 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.08 0.13 -0.07 -0.14 -0.02 0.02 0.01 2 6 0.07 0.01 0.08 -0.13 -0.07 0.14 0.02 0.02 -0.01 3 8 0.19 0.00 0.22 0.00 -0.06 0.00 0.00 0.03 0.00 4 8 -0.22 0.20 -0.24 -0.03 -0.04 -0.14 0.02 0.02 0.03 5 8 -0.22 -0.20 -0.24 0.03 -0.04 0.14 -0.02 0.02 -0.03 6 6 -0.07 0.01 -0.02 0.03 0.11 0.04 0.03 0.15 0.16 7 6 -0.07 -0.01 -0.02 -0.03 0.11 -0.04 -0.03 0.15 -0.16 8 1 -0.11 0.00 0.11 0.06 0.06 0.03 0.08 0.09 0.11 9 1 -0.17 -0.01 -0.12 0.06 0.12 0.06 0.09 0.09 0.25 10 1 -0.11 0.00 0.11 -0.06 0.06 -0.03 -0.08 0.09 -0.11 11 1 -0.17 0.01 -0.12 -0.06 0.12 -0.06 -0.09 0.09 -0.25 12 6 -0.07 -0.01 0.10 0.02 -0.02 -0.08 -0.20 -0.14 0.00 13 1 -0.20 0.01 0.18 0.05 0.03 -0.13 -0.47 -0.06 0.14 14 6 -0.07 0.01 0.10 -0.02 -0.02 0.08 0.20 -0.14 0.00 15 1 -0.20 -0.01 0.18 -0.05 0.03 0.13 0.47 -0.06 -0.14 16 6 0.07 0.00 -0.06 -0.05 0.00 -0.02 -0.02 -0.03 -0.15 17 1 0.15 0.02 -0.12 0.03 0.01 0.03 0.03 -0.05 0.07 18 6 0.07 0.00 -0.06 0.05 0.00 0.02 0.02 -0.03 0.15 19 1 0.15 -0.02 -0.12 -0.03 0.01 -0.03 -0.03 -0.05 -0.07 20 6 0.18 0.03 0.07 0.24 0.04 -0.27 -0.02 -0.04 0.02 21 1 0.23 -0.01 0.08 0.21 0.19 -0.38 0.04 -0.06 0.02 22 6 0.18 -0.03 0.07 -0.24 0.04 0.27 0.02 -0.04 -0.02 23 1 0.23 0.01 0.07 -0.21 0.19 0.38 -0.04 -0.06 -0.02 13 14 15 A A A Frequencies -- 619.3544 635.2529 648.8792 Red. masses -- 3.0787 5.8154 4.5368 Frc consts -- 0.6958 1.3827 1.1254 IR Inten -- 0.5128 0.0779 11.1543 Raman Activ -- 3.9539 16.4033 1.2365 Depolar (P) -- 0.7500 0.2757 0.7500 Depolar (U) -- 0.8571 0.4322 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 0.06 -0.05 -0.05 0.15 0.09 0.05 2 6 0.01 -0.05 0.05 0.06 0.05 -0.05 -0.15 0.09 -0.05 3 8 0.00 -0.06 0.00 -0.03 0.00 0.03 0.00 0.10 0.00 4 8 -0.06 0.01 -0.07 -0.01 0.07 0.01 0.12 -0.05 0.09 5 8 0.06 0.01 0.07 -0.01 -0.07 0.01 -0.12 -0.05 -0.09 6 6 0.00 -0.07 -0.04 0.07 -0.06 0.20 -0.01 -0.05 -0.03 7 6 0.00 -0.07 0.04 0.07 0.06 0.20 0.01 -0.05 0.03 8 1 0.07 -0.10 -0.22 0.11 0.02 -0.05 0.04 -0.07 -0.16 9 1 0.18 -0.04 0.12 0.16 0.12 0.22 0.12 -0.02 0.08 10 1 -0.07 -0.10 0.22 0.12 -0.02 -0.05 -0.04 -0.07 0.16 11 1 -0.18 -0.04 -0.12 0.16 -0.12 0.22 -0.12 -0.02 -0.08 12 6 -0.09 0.04 0.18 -0.15 0.03 -0.18 -0.03 0.06 0.12 13 1 -0.28 -0.06 0.39 -0.08 -0.20 -0.06 -0.13 -0.01 0.25 14 6 0.09 0.04 -0.18 -0.15 -0.04 -0.18 0.03 0.06 -0.12 15 1 0.28 -0.06 -0.39 -0.08 0.20 -0.06 0.13 -0.01 -0.25 16 6 0.12 0.04 -0.02 -0.03 0.30 0.02 0.08 0.04 0.00 17 1 0.02 0.03 -0.05 -0.10 0.28 0.14 -0.02 0.03 -0.03 18 6 -0.12 0.04 0.02 -0.03 -0.30 0.02 -0.08 0.04 0.00 19 1 -0.02 0.03 0.05 -0.10 -0.28 0.14 0.02 0.03 0.03 20 6 -0.05 0.07 -0.05 0.06 -0.02 -0.05 0.20 -0.12 0.01 21 1 -0.11 0.19 -0.13 0.12 0.00 -0.10 0.36 -0.28 0.07 22 6 0.05 0.07 0.05 0.06 0.02 -0.05 -0.20 -0.12 -0.01 23 1 0.11 0.19 0.13 0.12 0.00 -0.10 -0.36 -0.28 -0.08 16 17 18 A A A Frequencies -- 685.7206 791.4093 810.4035 Red. masses -- 10.5915 8.3394 3.3964 Frc consts -- 2.9343 3.0774 1.3142 IR Inten -- 1.7401 20.7818 3.4861 Raman Activ -- 10.3059 0.4383 6.0264 Depolar (P) -- 0.1274 0.7500 0.3463 Depolar (U) -- 0.2260 0.8571 0.5144 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.36 -0.06 -0.13 0.04 -0.28 -0.20 -0.05 0.19 2 6 0.03 0.36 -0.06 0.13 0.04 0.28 -0.20 0.05 0.18 3 8 -0.21 0.00 -0.13 0.00 0.03 0.00 0.04 0.00 -0.13 4 8 0.10 0.39 0.09 0.08 0.21 0.01 0.06 0.02 -0.04 5 8 0.10 -0.39 0.09 -0.08 0.21 -0.01 0.06 -0.02 -0.04 6 6 -0.02 0.02 -0.05 -0.01 0.00 -0.01 0.03 0.01 0.00 7 6 -0.02 -0.02 -0.05 0.01 0.00 0.01 0.03 -0.01 0.00 8 1 0.00 -0.06 -0.04 0.01 -0.01 -0.09 -0.02 0.09 0.07 9 1 0.01 -0.01 -0.01 0.07 0.01 0.05 -0.04 -0.05 -0.04 10 1 0.00 0.06 -0.04 -0.01 -0.01 0.09 -0.02 -0.09 0.07 11 1 0.01 0.01 -0.01 -0.07 0.01 -0.05 -0.04 0.05 -0.04 12 6 0.05 0.00 0.03 0.04 0.03 0.01 -0.05 -0.02 0.03 13 1 -0.03 0.06 0.04 0.07 0.01 0.01 0.30 0.00 -0.25 14 6 0.05 0.00 0.03 -0.04 0.03 -0.01 -0.05 0.02 0.03 15 1 -0.03 -0.06 0.04 -0.06 0.01 -0.01 0.30 0.00 -0.25 16 6 -0.02 -0.11 0.01 0.04 0.00 0.00 0.01 0.06 -0.02 17 1 -0.13 -0.13 0.05 -0.11 -0.03 0.06 0.37 0.14 -0.25 18 6 -0.02 0.11 0.01 -0.04 0.00 0.00 0.01 -0.06 -0.02 19 1 -0.13 0.13 0.05 0.11 -0.03 -0.06 0.38 -0.14 -0.25 20 6 0.00 -0.05 0.05 -0.12 -0.35 -0.15 0.04 0.03 -0.02 21 1 -0.20 0.21 -0.08 -0.03 -0.30 -0.24 0.06 0.03 -0.03 22 6 0.00 0.05 0.05 0.12 -0.35 0.15 0.04 -0.03 -0.02 23 1 -0.20 -0.21 -0.08 0.03 -0.30 0.24 0.06 -0.03 -0.03 19 20 21 A A A Frequencies -- 819.3608 847.7970 861.1770 Red. masses -- 1.4552 6.5404 3.5391 Frc consts -- 0.5756 2.7697 1.5464 IR Inten -- 131.0760 1.6496 12.2452 Raman Activ -- 7.8287 10.2316 16.5636 Depolar (P) -- 0.2204 0.7500 0.0223 Depolar (U) -- 0.3611 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.06 0.33 0.03 -0.27 0.03 0.00 -0.02 2 6 -0.07 0.01 0.06 -0.33 0.03 0.26 0.03 0.00 -0.02 3 8 0.03 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 4 8 0.01 0.00 -0.02 0.07 -0.04 -0.07 -0.01 0.00 0.01 5 8 0.01 0.00 -0.02 -0.07 -0.04 0.07 -0.01 0.00 0.01 6 6 0.02 0.00 0.04 0.04 -0.01 0.00 0.05 0.21 0.17 7 6 0.02 0.00 0.04 -0.04 -0.01 0.00 0.05 -0.21 0.17 8 1 -0.02 0.05 0.10 0.00 -0.04 0.16 0.08 0.21 0.09 9 1 -0.04 -0.01 -0.02 -0.04 -0.01 -0.08 0.06 0.17 0.19 10 1 -0.02 -0.05 0.10 0.00 -0.04 -0.16 0.09 -0.21 0.09 11 1 -0.04 0.01 -0.02 0.04 -0.01 0.08 0.06 -0.17 0.19 12 6 0.04 0.02 -0.05 -0.04 -0.04 -0.02 -0.07 -0.01 -0.04 13 1 -0.31 -0.04 0.25 0.05 -0.01 -0.11 0.05 0.11 -0.21 14 6 0.04 -0.02 -0.05 0.04 -0.04 0.02 -0.07 0.01 -0.04 15 1 -0.31 0.04 0.25 -0.05 -0.01 0.11 0.05 -0.11 -0.21 16 6 -0.01 -0.04 -0.01 -0.02 0.04 0.01 -0.03 -0.14 -0.10 17 1 -0.37 -0.12 0.21 0.16 0.07 -0.04 0.07 -0.11 -0.40 18 6 -0.01 0.04 -0.01 0.02 0.04 -0.01 -0.03 0.14 -0.10 19 1 -0.37 0.12 0.21 -0.16 0.07 0.04 0.07 0.11 -0.40 20 6 0.02 -0.02 -0.03 -0.14 0.02 0.17 -0.02 -0.01 0.00 21 1 0.29 0.01 -0.16 -0.33 0.03 0.25 0.10 0.03 -0.09 22 6 0.02 0.02 -0.03 0.14 0.02 -0.17 -0.02 0.01 0.00 23 1 0.29 -0.01 -0.16 0.33 0.03 -0.25 0.10 -0.03 -0.09 22 23 24 A A A Frequencies -- 897.1111 925.9082 937.8401 Red. masses -- 1.1945 7.1245 1.7691 Frc consts -- 0.5664 3.5987 0.9167 IR Inten -- 4.4309 1.1449 0.9776 Raman Activ -- 10.1416 4.0325 16.0331 Depolar (P) -- 0.4457 0.5399 0.7500 Depolar (U) -- 0.6166 0.7012 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.06 0.06 -0.05 -0.01 0.00 2 6 0.01 0.00 -0.01 0.01 0.06 0.06 0.05 -0.01 0.00 3 8 -0.02 0.00 -0.01 0.28 0.00 0.27 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.05 0.09 0.03 -0.01 0.01 0.00 5 8 0.00 0.00 0.00 0.05 -0.09 0.03 0.01 0.01 0.00 6 6 0.07 0.02 0.00 0.03 -0.01 -0.02 0.04 -0.04 0.01 7 6 0.07 -0.02 0.00 0.03 0.01 -0.02 -0.04 -0.04 -0.01 8 1 -0.15 0.34 0.28 -0.07 0.11 0.11 0.01 -0.09 0.17 9 1 -0.27 -0.26 -0.21 -0.11 -0.14 -0.10 -0.06 -0.09 -0.07 10 1 -0.15 -0.34 0.28 -0.07 -0.11 0.11 -0.01 -0.09 -0.17 11 1 -0.27 0.26 -0.21 -0.11 0.14 -0.10 0.06 -0.09 0.07 12 6 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.08 -0.05 0.02 13 1 -0.05 -0.06 0.05 0.19 0.03 -0.13 0.16 -0.06 -0.14 14 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.08 -0.05 -0.02 15 1 -0.05 0.06 0.05 0.19 -0.03 -0.13 -0.16 -0.06 0.14 16 6 -0.01 0.02 0.00 -0.01 0.01 0.03 -0.03 0.11 0.04 17 1 -0.04 0.02 0.00 -0.08 -0.01 0.07 0.50 0.21 -0.20 18 6 -0.01 -0.02 0.00 -0.01 -0.01 0.03 0.03 0.11 -0.04 19 1 -0.04 -0.02 0.00 -0.09 0.01 0.07 -0.50 0.21 0.20 20 6 0.01 0.02 0.02 -0.27 -0.03 -0.28 0.05 -0.02 -0.01 21 1 -0.24 -0.02 0.16 -0.15 -0.14 -0.27 -0.09 -0.09 0.10 22 6 0.01 -0.02 0.02 -0.27 0.03 -0.28 -0.05 -0.02 0.01 23 1 -0.24 0.02 0.16 -0.15 0.14 -0.27 0.09 -0.09 -0.10 25 26 27 A A A Frequencies -- 952.8783 973.7884 1009.7256 Red. masses -- 2.3868 1.2462 7.6725 Frc consts -- 1.2769 0.6963 4.6089 IR Inten -- 3.3894 21.6050 101.6122 Raman Activ -- 1.4880 23.2734 0.1526 Depolar (P) -- 0.7500 0.5498 0.7500 Depolar (U) -- 0.8571 0.7095 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 2 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.12 -0.04 3 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 5 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 6 6 0.03 -0.02 0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 7 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 -0.01 -0.01 -0.01 8 1 0.11 -0.21 0.18 -0.07 0.14 0.05 0.01 -0.02 0.03 9 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 -0.01 -0.03 0.00 10 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 -0.01 -0.02 -0.03 11 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 12 6 0.10 -0.01 0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 13 1 0.12 -0.20 0.16 0.27 0.07 -0.21 0.09 -0.03 -0.05 14 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 15 1 -0.12 -0.20 -0.16 0.27 -0.07 -0.21 -0.09 -0.03 0.05 16 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 0.03 0.02 17 1 -0.22 0.02 0.33 -0.09 0.00 0.07 0.05 0.04 -0.01 18 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 0.03 -0.02 19 1 0.22 0.02 -0.33 -0.09 0.00 0.07 -0.06 0.04 0.01 20 6 0.01 0.01 0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 21 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 -0.27 0.25 -0.33 22 6 -0.01 0.01 -0.01 0.00 0.02 0.03 0.14 -0.04 0.14 23 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 0.27 0.25 0.33 28 29 30 A A A Frequencies -- 1065.9943 1067.1790 1097.1531 Red. masses -- 2.6877 1.7623 2.2168 Frc consts -- 1.7994 1.1825 1.5722 IR Inten -- 7.1976 4.8326 22.3279 Raman Activ -- 10.1504 14.9254 2.8371 Depolar (P) -- 0.2240 0.7497 0.7500 Depolar (U) -- 0.3660 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.06 -0.05 -0.07 0.04 0.03 0.03 2 6 -0.01 0.00 0.01 0.06 -0.05 0.07 -0.04 0.03 -0.03 3 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.04 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 6 -0.04 0.16 -0.05 -0.04 0.03 0.03 0.02 0.04 0.08 7 6 -0.04 -0.16 -0.05 0.04 0.02 -0.03 -0.02 0.04 -0.08 8 1 0.00 0.20 -0.21 0.01 0.05 -0.17 0.04 0.05 0.03 9 1 0.02 0.25 -0.03 0.09 0.08 0.14 0.00 0.07 0.06 10 1 0.00 -0.20 -0.22 -0.01 0.04 0.17 -0.03 0.05 -0.03 11 1 0.03 -0.25 -0.02 -0.09 0.07 -0.14 0.00 0.07 -0.06 12 6 0.08 0.12 0.08 0.02 0.04 0.04 -0.02 0.05 0.15 13 1 0.11 0.13 0.07 0.07 0.08 -0.03 0.46 0.12 -0.26 14 6 0.08 -0.12 0.08 -0.02 0.03 -0.03 0.02 0.05 -0.15 15 1 0.11 -0.13 0.07 -0.07 0.07 0.03 -0.46 0.12 0.26 16 6 -0.01 0.14 -0.01 0.00 -0.07 -0.02 -0.01 -0.11 0.02 17 1 -0.43 0.10 -0.12 0.03 -0.05 -0.14 0.18 -0.07 -0.19 18 6 -0.01 -0.13 -0.01 0.00 -0.07 0.02 0.01 -0.11 -0.02 19 1 -0.43 -0.10 -0.13 -0.04 -0.06 0.13 -0.19 -0.06 0.19 20 6 0.01 -0.01 -0.01 0.10 0.03 0.03 -0.05 -0.01 -0.01 21 1 -0.08 -0.09 0.09 -0.41 -0.18 0.41 0.14 0.10 -0.18 22 6 0.02 0.01 -0.01 -0.09 0.03 -0.03 0.05 -0.01 0.01 23 1 -0.10 0.09 0.11 0.41 -0.18 -0.41 -0.14 0.10 0.18 31 32 33 A A A Frequencies -- 1116.4314 1149.0628 1160.8804 Red. masses -- 1.4131 1.5524 2.1273 Frc consts -- 1.0377 1.2077 1.6891 IR Inten -- 2.4980 0.1897 27.5953 Raman Activ -- 2.0238 0.2541 0.7484 Depolar (P) -- 0.6950 0.7499 0.7500 Depolar (U) -- 0.8201 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.02 0.02 0.03 0.08 0.08 0.10 2 6 0.00 0.01 -0.02 -0.02 0.02 -0.03 -0.08 0.08 -0.10 3 8 0.02 0.00 0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 5 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 6 6 -0.02 0.06 -0.03 0.08 0.02 0.02 -0.09 -0.01 0.00 7 6 -0.02 -0.06 -0.03 -0.08 0.02 -0.02 0.09 -0.01 0.00 8 1 -0.03 0.15 -0.11 0.00 0.07 0.21 0.02 -0.09 -0.23 9 1 0.01 -0.01 0.03 -0.12 -0.01 -0.16 0.13 0.05 0.18 10 1 -0.03 -0.15 -0.11 0.00 0.07 -0.21 -0.02 -0.09 0.23 11 1 0.01 0.01 0.03 0.12 -0.01 0.16 -0.13 0.05 -0.18 12 6 0.05 -0.01 -0.04 0.09 0.04 0.00 -0.03 -0.02 -0.03 13 1 -0.23 -0.14 0.27 -0.30 -0.03 0.34 0.02 0.03 -0.11 14 6 0.05 0.01 -0.04 -0.09 0.04 0.00 0.03 -0.02 0.03 15 1 -0.24 0.14 0.27 0.30 -0.03 -0.34 -0.02 0.03 0.11 16 6 -0.04 0.03 0.07 -0.01 -0.06 0.00 -0.02 0.02 0.02 17 1 0.39 0.11 -0.15 0.28 0.00 -0.20 0.00 0.02 0.04 18 6 -0.04 -0.03 0.07 0.01 -0.06 0.00 0.02 0.02 -0.02 19 1 0.39 -0.11 -0.15 -0.28 0.00 0.20 0.00 0.02 -0.04 20 6 -0.03 0.02 0.01 -0.01 -0.02 -0.04 -0.03 -0.04 -0.10 21 1 0.14 0.22 -0.21 -0.23 0.00 0.03 -0.57 0.07 0.03 22 6 -0.02 -0.02 0.01 0.01 -0.02 0.04 0.03 -0.04 0.10 23 1 0.14 -0.22 -0.21 0.23 0.00 -0.03 0.57 0.07 -0.03 34 35 36 A A A Frequencies -- 1166.0385 1182.0769 1189.0572 Red. masses -- 1.5241 1.5743 1.6799 Frc consts -- 1.2209 1.2961 1.3994 IR Inten -- 27.7014 15.3592 2.5614 Raman Activ -- 29.1116 1.6036 8.9310 Depolar (P) -- 0.2229 0.7500 0.4769 Depolar (U) -- 0.3645 0.8571 0.6458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 0.01 0.01 2 6 -0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 -0.01 0.01 3 8 0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 -0.02 4 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.05 0.03 0.10 0.00 -0.03 0.01 -0.09 0.03 7 6 0.01 0.05 0.03 -0.10 0.00 0.03 0.01 0.09 0.03 8 1 0.01 -0.10 0.08 -0.04 0.11 0.24 -0.01 -0.04 0.04 9 1 -0.02 -0.02 -0.02 -0.16 -0.09 -0.23 0.01 -0.24 0.09 10 1 0.01 0.10 0.08 0.04 0.11 -0.24 -0.01 0.04 0.04 11 1 -0.02 0.02 -0.02 0.16 -0.09 0.23 0.01 0.24 0.09 12 6 0.02 0.04 0.03 -0.03 -0.01 0.05 0.06 0.10 0.01 13 1 0.01 0.14 -0.03 0.20 0.02 -0.15 -0.19 0.33 0.04 14 6 0.02 -0.04 0.03 0.03 -0.02 -0.05 0.06 -0.10 0.01 15 1 0.01 -0.14 -0.03 -0.20 0.02 0.14 -0.19 -0.33 0.04 16 6 -0.02 0.01 -0.05 0.07 0.01 -0.07 -0.07 0.00 -0.02 17 1 -0.16 0.01 -0.14 -0.34 -0.07 0.20 0.14 0.07 -0.38 18 6 -0.02 -0.01 -0.05 -0.07 0.01 0.07 -0.07 0.00 -0.02 19 1 -0.16 -0.01 -0.14 0.34 -0.07 -0.20 0.13 -0.07 -0.38 20 6 0.02 0.08 0.03 0.03 0.00 -0.04 -0.02 -0.03 -0.01 21 1 -0.20 0.54 -0.24 -0.28 -0.04 0.12 0.14 -0.24 0.09 22 6 0.02 -0.08 0.03 -0.03 0.00 0.04 -0.02 0.03 -0.01 23 1 -0.20 -0.54 -0.24 0.28 -0.04 -0.12 0.13 0.24 0.09 37 38 39 A A A Frequencies -- 1294.2978 1303.1643 1317.3476 Red. masses -- 1.2204 2.1191 1.5728 Frc consts -- 1.2046 2.1203 1.6081 IR Inten -- 1.1542 223.6445 112.4918 Raman Activ -- 9.8166 61.5123 10.5442 Depolar (P) -- 0.7500 0.2226 0.2210 Depolar (U) -- 0.8571 0.3641 0.3619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.12 -0.06 -0.10 0.08 0.05 0.09 2 6 0.01 0.00 0.00 -0.12 0.06 -0.10 0.08 -0.05 0.09 3 8 0.00 0.01 0.00 0.08 0.00 0.07 -0.05 0.00 -0.05 4 8 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.01 -0.01 5 8 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.01 -0.01 6 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.01 7 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 8 1 0.01 -0.03 0.03 -0.04 0.19 -0.14 -0.05 0.25 -0.17 9 1 -0.01 -0.09 0.02 0.02 -0.06 0.05 0.04 0.04 0.04 10 1 -0.01 -0.03 -0.03 -0.04 -0.19 -0.14 -0.05 -0.25 -0.17 11 1 0.01 -0.09 -0.02 0.02 0.06 0.05 0.04 -0.04 0.04 12 6 -0.03 0.04 -0.02 -0.03 0.05 -0.02 0.00 0.02 0.00 13 1 -0.17 0.35 -0.14 -0.17 0.41 -0.17 -0.15 0.34 -0.13 14 6 0.03 0.04 0.02 -0.03 -0.05 -0.02 0.00 -0.02 0.00 15 1 0.17 0.35 0.14 -0.17 -0.41 -0.17 -0.15 -0.34 -0.13 16 6 0.05 -0.04 0.05 0.02 -0.02 0.03 0.02 0.00 -0.01 17 1 0.29 -0.06 0.47 0.19 -0.03 0.31 0.16 -0.03 0.34 18 6 -0.05 -0.04 -0.05 0.02 0.02 0.03 0.02 0.00 -0.01 19 1 -0.29 -0.06 -0.47 0.20 0.03 0.31 0.16 0.03 0.34 20 6 0.00 0.00 0.00 0.07 -0.05 0.02 -0.02 0.03 -0.03 21 1 0.01 -0.02 0.02 -0.04 -0.10 0.11 -0.15 0.20 -0.11 22 6 0.00 0.00 0.00 0.07 0.05 0.02 -0.02 -0.03 -0.03 23 1 -0.01 -0.02 -0.02 -0.04 0.10 0.11 -0.15 -0.20 -0.11 40 41 42 A A A Frequencies -- 1379.9677 1407.5486 1419.8532 Red. masses -- 1.1122 1.8132 1.0864 Frc consts -- 1.2479 2.1165 1.2905 IR Inten -- 4.9728 21.8496 1.5950 Raman Activ -- 8.5749 31.5977 3.9269 Depolar (P) -- 0.5581 0.2896 0.7499 Depolar (U) -- 0.7163 0.4492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.04 0.01 -0.01 0.01 -0.09 0.06 0.05 -0.01 0.00 7 6 0.04 -0.01 -0.01 0.01 0.09 0.06 -0.05 -0.01 0.00 8 1 0.07 -0.23 0.22 -0.09 0.42 -0.29 -0.09 0.48 -0.19 9 1 -0.13 0.42 -0.35 -0.04 0.29 -0.17 0.06 -0.42 0.20 10 1 0.07 0.23 0.22 -0.09 -0.43 -0.29 0.09 0.48 0.19 11 1 -0.13 -0.42 -0.35 -0.04 -0.29 -0.16 -0.06 -0.42 -0.20 12 6 0.00 0.01 -0.01 0.05 -0.07 0.06 0.00 0.00 -0.01 13 1 -0.08 0.18 -0.06 0.07 -0.11 0.07 0.02 -0.04 0.01 14 6 0.00 -0.01 -0.01 0.05 0.07 0.06 0.00 0.00 0.01 15 1 -0.08 -0.18 -0.06 0.07 0.11 0.07 -0.02 -0.04 0.00 16 6 -0.04 0.01 0.02 -0.05 0.00 -0.09 -0.03 0.00 0.02 17 1 0.13 0.03 0.08 0.04 0.00 0.05 0.01 0.01 -0.01 18 6 -0.04 -0.01 0.02 -0.05 0.00 -0.09 0.03 0.00 -0.02 19 1 0.13 -0.03 0.08 0.04 0.00 0.05 -0.01 0.01 0.02 20 6 -0.01 0.01 0.01 -0.02 0.03 0.02 0.00 0.00 0.01 21 1 0.08 -0.04 0.01 0.17 -0.12 0.06 -0.01 0.04 -0.02 22 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.00 -0.01 23 1 0.08 0.04 0.01 0.17 0.12 0.06 0.01 0.04 0.02 43 44 45 A A A Frequencies -- 1465.1377 1514.9770 1529.0190 Red. masses -- 1.5284 1.3795 1.4034 Frc consts -- 1.9331 1.8654 1.9331 IR Inten -- 4.8868 7.4928 1.1120 Raman Activ -- 1.6410 0.3283 0.3159 Depolar (P) -- 0.7500 0.7499 0.7497 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.09 -0.08 0.02 0.00 0.04 7 6 0.00 0.00 0.00 0.01 0.09 0.08 -0.02 0.00 -0.04 8 1 0.01 -0.05 0.02 0.07 -0.36 0.23 0.01 0.06 -0.02 9 1 -0.01 0.02 -0.02 0.06 -0.46 0.24 -0.03 0.04 -0.02 10 1 -0.01 -0.05 -0.02 -0.07 -0.36 -0.23 -0.01 0.06 0.02 11 1 0.01 0.02 0.02 -0.06 -0.46 -0.24 0.03 0.04 0.03 12 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 -0.06 0.00 13 1 -0.02 0.03 0.00 -0.02 0.08 -0.02 -0.23 0.42 -0.16 14 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.06 0.00 15 1 0.02 0.03 0.00 0.02 0.08 0.02 0.23 0.42 0.16 16 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.06 0.02 0.09 17 1 -0.01 0.00 0.02 -0.05 -0.02 -0.11 -0.27 0.03 -0.38 18 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 0.02 -0.09 19 1 0.01 0.00 -0.02 0.05 -0.02 0.11 0.27 0.03 0.38 20 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.23 0.58 -0.28 0.00 -0.01 0.01 0.01 0.00 0.00 22 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.23 0.58 0.28 0.00 -0.01 -0.01 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1545.4188 1600.9050 1655.5038 Red. masses -- 2.3408 1.7038 3.6728 Frc consts -- 3.2939 2.5728 5.9307 IR Inten -- 31.2208 4.0399 7.2602 Raman Activ -- 92.7128 5.2731 6.0055 Depolar (P) -- 0.2792 0.4934 0.7426 Depolar (U) -- 0.4365 0.6608 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 2 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 5 8 0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 6 6 -0.01 0.07 0.00 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 7 6 -0.01 -0.07 0.00 -0.01 0.04 -0.01 -0.01 0.05 -0.02 8 1 0.07 -0.21 0.10 -0.06 0.15 -0.10 -0.14 0.22 0.10 9 1 0.02 -0.31 0.19 0.01 0.13 -0.07 0.17 0.23 0.04 10 1 0.07 0.21 0.10 -0.06 -0.15 -0.10 -0.15 -0.22 0.10 11 1 0.02 0.31 0.19 0.01 -0.13 -0.07 0.17 -0.23 0.05 12 6 0.03 -0.08 0.02 -0.02 -0.09 -0.03 -0.08 0.22 -0.05 13 1 -0.11 0.19 -0.06 -0.20 0.26 -0.17 0.19 -0.28 0.12 14 6 0.03 0.08 0.02 -0.02 0.09 -0.03 -0.07 -0.22 -0.05 15 1 -0.11 -0.19 -0.06 -0.20 -0.26 -0.16 0.19 0.28 0.12 16 6 0.00 0.06 -0.06 0.08 0.00 0.11 0.05 -0.09 0.05 17 1 -0.01 0.03 0.22 -0.31 0.00 -0.42 0.07 -0.09 0.00 18 6 0.00 -0.06 -0.06 0.08 0.00 0.11 0.05 0.09 0.05 19 1 -0.02 -0.03 0.22 -0.31 0.00 -0.42 0.07 0.09 0.00 20 6 -0.05 0.19 0.00 -0.01 0.05 0.00 -0.01 0.21 -0.02 21 1 0.30 -0.16 0.17 0.05 -0.02 0.04 0.13 -0.10 0.21 22 6 -0.05 -0.19 0.00 -0.01 -0.05 0.00 -0.01 -0.21 -0.02 23 1 0.30 0.16 0.17 0.05 0.02 0.04 0.13 0.10 0.21 49 50 51 A A A Frequencies -- 1669.4408 1702.8701 1725.2163 Red. masses -- 1.1684 1.1368 2.6355 Frc consts -- 1.9186 1.9423 4.6216 IR Inten -- 17.4860 6.2610 14.1799 Raman Activ -- 14.0476 19.3730 12.3519 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 -0.04 -0.01 -0.02 -0.05 0.01 0.00 0.00 7 6 0.01 -0.04 0.04 -0.01 0.02 -0.05 -0.01 0.00 0.00 8 1 -0.22 0.19 0.40 -0.21 0.16 0.44 -0.09 0.04 0.32 9 1 0.35 0.23 0.23 0.35 0.19 0.25 0.18 0.09 0.15 10 1 0.22 0.19 -0.40 -0.21 -0.16 0.44 0.09 0.03 -0.32 11 1 -0.35 0.23 -0.23 0.35 -0.19 0.25 -0.18 0.09 -0.15 12 6 0.03 -0.03 0.03 0.01 -0.03 0.01 -0.13 0.10 -0.12 13 1 -0.03 0.13 -0.02 -0.03 0.04 -0.01 0.10 -0.42 0.05 14 6 -0.03 -0.03 -0.03 0.01 0.03 0.01 0.13 0.10 0.12 15 1 0.03 0.13 0.02 -0.03 -0.04 -0.01 -0.10 -0.42 -0.05 16 6 -0.02 0.01 -0.02 -0.01 0.02 -0.02 0.11 -0.07 0.12 17 1 0.03 0.02 0.04 0.00 0.02 0.01 -0.12 -0.09 -0.20 18 6 0.02 0.01 0.02 -0.01 -0.02 -0.02 -0.11 -0.07 -0.12 19 1 -0.03 0.02 -0.04 0.00 -0.02 0.01 0.12 -0.09 0.20 20 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.01 -0.01 52 53 54 A A A Frequencies -- 1980.4038 2064.2585 3206.8310 Red. masses -- 12.7063 12.3338 1.0742 Frc consts -- 29.3613 30.9653 6.5089 IR Inten -- 637.7876 229.8361 9.0420 Raman Activ -- 34.3113 96.3551 54.1855 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.51 -0.16 -0.19 0.54 -0.14 0.00 0.00 0.00 2 6 0.22 0.51 0.16 -0.19 -0.54 -0.14 0.00 0.00 0.00 3 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 4 8 -0.13 -0.34 -0.09 0.11 0.32 0.08 0.00 0.00 0.00 5 8 0.13 -0.34 0.09 0.11 -0.32 0.08 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 8 1 0.01 0.03 -0.04 0.01 -0.04 0.02 -0.09 -0.03 -0.01 9 1 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.48 -0.21 -0.47 10 1 -0.01 0.03 0.04 0.01 0.04 0.02 0.10 -0.03 0.01 11 1 0.02 -0.01 0.03 0.00 0.01 0.01 -0.48 -0.21 0.46 12 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 1 -0.04 0.00 0.00 -0.02 0.01 0.01 0.00 0.01 0.00 18 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 0.04 0.00 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 20 6 0.02 -0.05 0.02 0.03 -0.04 0.02 0.00 0.00 0.00 21 1 -0.05 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 22 6 -0.02 -0.05 -0.02 0.03 0.04 0.02 0.00 0.00 0.00 23 1 0.05 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0478 3290.3074 3304.9241 Red. masses -- 1.0709 1.0882 1.0914 Frc consts -- 6.5745 6.9411 7.0233 IR Inten -- 20.7411 3.3128 7.8997 Raman Activ -- 182.2011 18.4203 38.6810 Depolar (P) -- 0.1834 0.7499 0.5727 Depolar (U) -- 0.3099 0.8571 0.7283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 7 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 8 1 -0.15 -0.05 -0.03 0.62 0.24 0.18 0.62 0.25 0.19 9 1 0.47 -0.20 -0.46 0.04 -0.03 -0.06 0.09 -0.05 -0.10 10 1 -0.15 0.05 -0.03 -0.63 0.25 -0.19 0.60 -0.24 0.18 11 1 0.47 0.20 -0.46 -0.05 -0.03 0.07 0.09 0.05 -0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.06 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.4197 3350.4995 3362.8979 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1329 7.1947 7.2870 IR Inten -- 1.1887 4.1562 10.0370 Raman Activ -- 49.1514 88.6824 19.5208 Depolar (P) -- 0.7500 0.7500 0.7493 Depolar (U) -- 0.8571 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 0.03 0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.02 -0.01 0.01 -0.04 0.02 -0.01 -0.03 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 6 -0.03 -0.03 -0.04 0.02 0.02 0.03 -0.02 -0.01 -0.02 13 1 0.33 0.31 0.44 -0.23 -0.22 -0.31 0.17 0.16 0.23 14 6 0.03 -0.03 0.04 0.02 -0.02 0.03 0.02 -0.01 0.02 15 1 -0.33 0.31 -0.44 -0.23 0.22 -0.31 -0.17 0.15 -0.22 16 6 0.00 0.03 0.00 0.01 -0.05 -0.01 0.01 -0.05 0.00 17 1 0.04 -0.32 -0.04 -0.07 0.54 0.06 -0.08 0.61 0.07 18 6 0.00 0.03 0.00 0.01 0.05 -0.01 -0.01 -0.05 0.00 19 1 -0.04 -0.32 0.04 -0.07 -0.53 0.06 0.08 0.62 -0.07 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 61 62 63 A A A Frequencies -- 3373.0662 3470.3023 3487.9154 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3632 7.7407 7.8873 IR Inten -- 13.0112 0.1247 1.2548 Raman Activ -- 212.5005 42.8372 73.3468 Depolar (P) -- 0.1481 0.7497 0.1018 Depolar (U) -- 0.2580 0.8569 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 0.43 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 18 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 -0.44 0.05 0.00 0.01 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 0.02 0.04 0.04 21 1 0.00 0.00 0.00 0.22 0.42 0.53 -0.21 -0.41 -0.51 22 6 0.00 0.00 0.00 0.02 -0.03 0.05 0.02 -0.04 0.05 23 1 0.00 0.00 0.00 -0.22 0.41 -0.52 -0.22 0.43 -0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.077452003.664232629.05185 X 1.00000 -0.00002 0.00152 Y 0.00002 1.00000 0.00002 Z -0.00152 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04323 0.03294 Rotational constants (GHZ): 1.20230 0.90072 0.68646 1 imaginary frequencies ignored. Zero-point vibrational energy 513147.4 (Joules/Mol) 122.64517 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.05 189.10 223.12 277.25 331.07 (Kelvin) 378.77 381.50 580.19 627.60 696.10 846.13 891.11 913.99 933.59 986.60 1138.66 1165.99 1178.88 1219.79 1239.04 1290.74 1332.17 1349.34 1370.98 1401.06 1452.77 1533.73 1535.43 1578.56 1606.29 1653.24 1670.25 1677.67 1700.74 1710.79 1862.20 1874.96 1895.37 1985.46 2025.15 2042.85 2108.00 2179.71 2199.91 2223.51 2303.34 2381.90 2401.95 2450.05 2482.20 2849.36 2970.00 4613.91 4644.43 4734.01 4755.04 4804.67 4820.62 4838.45 4853.08 4992.98 5018.33 Zero-point correction= 0.195448 (Hartree/Particle) Thermal correction to Energy= 0.204908 Thermal correction to Enthalpy= 0.205852 Thermal correction to Gibbs Free Energy= 0.159897 Sum of electronic and zero-point Energies= -605.408144 Sum of electronic and thermal Energies= -605.398683 Sum of electronic and thermal Enthalpies= -605.397739 Sum of electronic and thermal Free Energies= -605.443694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.582 37.056 96.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.804 31.095 24.834 Vibration 1 0.595 1.980 5.142 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.628 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.283419D-73 -73.547571 -169.349541 Total V=0 0.224830D+17 16.351855 37.651537 Vib (Bot) 0.301476D-87 -87.520747 -201.523967 Vib (Bot) 1 0.487491D+01 0.687966 1.584101 Vib (Bot) 2 0.155054D+01 0.190483 0.438604 Vib (Bot) 3 0.130557D+01 0.115800 0.266640 Vib (Bot) 4 0.103759D+01 0.016025 0.036899 Vib (Bot) 5 0.855917D+00 -0.067568 -0.155582 Vib (Bot) 6 0.736614D+00 -0.132760 -0.305691 Vib (Bot) 7 0.730644D+00 -0.136294 -0.313829 Vib (Bot) 8 0.440941D+00 -0.355619 -0.818843 Vib (Bot) 9 0.397505D+00 -0.400657 -0.922547 Vib (Bot) 10 0.344553D+00 -0.462743 -1.065506 Vib (Bot) 11 0.257010D+00 -0.590051 -1.358642 Vib (Bot) 12 0.236279D+00 -0.626575 -1.442742 Vib (V=0) 0.239155D+03 2.378679 5.477111 Vib (V=0) 1 0.540048D+01 0.732432 1.686488 Vib (V=0) 2 0.212916D+01 0.328209 0.755730 Vib (V=0) 3 0.189804D+01 0.278305 0.640821 Vib (V=0) 4 0.165178D+01 0.217951 0.501851 Vib (V=0) 5 0.149126D+01 0.173553 0.399621 Vib (V=0) 6 0.139028D+01 0.143103 0.329506 Vib (V=0) 7 0.138535D+01 0.141559 0.325951 Vib (V=0) 8 0.116666D+01 0.066943 0.154141 Vib (V=0) 9 0.113876D+01 0.056431 0.129937 Vib (V=0) 10 0.110722D+01 0.044234 0.101853 Vib (V=0) 11 0.106219D+01 0.026201 0.060330 Vib (V=0) 12 0.105302D+01 0.022435 0.051659 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100661D+07 6.002860 13.822096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017732 -0.000020831 -0.000023035 2 6 -0.000022378 0.000034317 0.000016077 3 8 -0.000077442 -0.000036106 -0.000077831 4 8 -0.000022725 -0.000032707 -0.000025618 5 8 -0.000042230 0.000089179 -0.000010939 6 6 -0.000013633 -0.000052008 0.000017380 7 6 -0.000009101 0.000072606 0.000021325 8 1 0.000047477 -0.000006294 0.000006692 9 1 -0.000023204 -0.000015620 -0.000015029 10 1 0.000013748 0.000008389 -0.000007542 11 1 0.000002154 0.000002120 0.000003220 12 6 0.000014155 -0.000002327 -0.000020472 13 1 -0.000003840 -0.000001224 0.000004460 14 6 -0.000011108 0.000043554 -0.000027167 15 1 -0.000008227 0.000000641 0.000001924 16 6 0.000062606 0.000010327 0.000027205 17 1 -0.000022143 -0.000001708 -0.000020112 18 6 0.000003673 -0.000069850 0.000010138 19 1 0.000013865 0.000021919 -0.000010459 20 6 0.000071962 -0.000036527 0.000066612 21 1 0.000004789 -0.000002153 -0.000010845 22 6 0.000049610 -0.000026928 0.000109814 23 1 -0.000010278 0.000021230 -0.000035800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109814 RMS 0.000034988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076094 RMS 0.000009568 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01871 0.00017 0.00114 0.00273 0.00273 Eigenvalues --- 0.00362 0.00425 0.00428 0.00725 0.00756 Eigenvalues --- 0.00779 0.00965 0.00975 0.01194 0.01225 Eigenvalues --- 0.01268 0.01430 0.01462 0.01654 0.01660 Eigenvalues --- 0.01734 0.01756 0.02032 0.02066 0.02178 Eigenvalues --- 0.02358 0.02858 0.02910 0.02984 0.03368 Eigenvalues --- 0.03626 0.04305 0.04310 0.04980 0.05818 Eigenvalues --- 0.06535 0.06953 0.07459 0.09058 0.10644 Eigenvalues --- 0.11163 0.11243 0.11288 0.15934 0.18865 Eigenvalues --- 0.20701 0.21385 0.22975 0.26049 0.28009 Eigenvalues --- 0.28127 0.29598 0.30443 0.30819 0.31326 Eigenvalues --- 0.34972 0.36598 0.37019 0.39648 0.39788 Eigenvalues --- 0.46645 0.80729 0.81864 Eigenvectors required to have negative eigenvalues: R36 R40 R42 R38 R37 1 0.31609 0.31599 0.22369 0.22367 0.16553 R41 R11 R5 R25 R21 1 0.16546 0.16416 0.16407 0.16386 0.16378 Angle between quadratic step and forces= 79.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027289 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 -0.00004 0.00000 -0.00009 -0.00009 2.63715 R2 2.25105 -0.00008 0.00000 -0.00007 -0.00007 2.25098 R3 5.51186 0.00000 0.00000 -0.00087 -0.00087 5.51099 R4 4.58555 0.00001 0.00000 -0.00134 -0.00134 4.58420 R5 5.35941 -0.00003 0.00000 0.00000 0.00000 5.35941 R6 2.79991 -0.00007 0.00000 -0.00040 -0.00040 2.79951 R7 2.63725 -0.00003 0.00000 -0.00010 -0.00010 2.63715 R8 2.25102 -0.00003 0.00000 -0.00004 -0.00004 2.25098 R9 5.51135 0.00000 0.00000 -0.00036 -0.00036 5.51099 R10 4.58381 0.00000 0.00000 0.00040 0.00040 4.58421 R11 5.36111 -0.00002 0.00000 -0.00170 -0.00170 5.35941 R12 2.79977 -0.00005 0.00000 -0.00025 -0.00025 2.79951 R13 5.02775 -0.00002 0.00000 -0.00141 -0.00141 5.02634 R14 5.02707 -0.00002 0.00000 -0.00074 -0.00074 5.02633 R15 5.07860 -0.00001 0.00000 0.00071 0.00071 5.07931 R16 5.08197 -0.00002 0.00000 -0.00266 -0.00266 5.07931 R17 2.94603 -0.00006 0.00000 -0.00028 -0.00028 2.94575 R18 2.03887 0.00002 0.00000 0.00010 0.00010 2.03897 R19 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R20 2.87009 0.00001 0.00000 0.00007 0.00007 2.87016 R21 5.49150 -0.00001 0.00000 0.00060 0.00060 5.49210 R22 2.03897 -0.00001 0.00000 0.00000 0.00000 2.03897 R23 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R24 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R25 5.49175 0.00000 0.00000 0.00035 0.00035 5.49210 R26 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R27 2.64097 0.00000 0.00000 0.00009 0.00009 2.64107 R28 2.58902 0.00000 0.00000 -0.00003 -0.00003 2.58899 R29 5.15423 0.00000 0.00000 0.00042 0.00042 5.15465 R30 5.23246 0.00000 0.00000 0.00073 0.00073 5.23319 R31 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R32 2.58905 -0.00001 0.00000 -0.00006 -0.00006 2.58899 R33 5.15522 0.00001 0.00000 -0.00057 -0.00057 5.15465 R34 5.23395 0.00000 0.00000 -0.00077 -0.00077 5.23319 R35 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R36 4.27141 0.00000 0.00000 0.00074 0.00074 4.27216 R37 4.73596 0.00000 0.00000 0.00063 0.00063 4.73658 R38 4.98342 0.00000 0.00000 0.00083 0.00083 4.98425 R39 2.02946 0.00002 0.00000 0.00007 0.00007 2.02953 R40 4.27238 0.00000 0.00000 -0.00023 -0.00023 4.27215 R41 4.73637 0.00001 0.00000 0.00021 0.00021 4.73658 R42 4.98493 0.00000 0.00000 -0.00068 -0.00068 4.98425 R43 2.00935 0.00000 0.00000 0.00001 0.00001 2.00937 R44 2.59491 -0.00001 0.00000 -0.00007 -0.00007 2.59484 R45 2.00927 0.00003 0.00000 0.00010 0.00010 2.00937 A1 2.13318 0.00000 0.00000 -0.00005 -0.00005 2.13313 A2 1.53572 0.00000 0.00000 0.00001 0.00001 1.53574 A3 1.97354 0.00000 0.00000 -0.00007 -0.00007 1.97347 A4 1.86175 0.00000 0.00000 -0.00003 -0.00003 1.86172 A5 1.81701 0.00000 0.00000 -0.00054 -0.00054 1.81647 A6 1.79182 0.00000 0.00000 -0.00021 -0.00021 1.79161 A7 2.28809 0.00000 0.00000 0.00008 0.00008 2.28816 A8 0.83244 0.00000 0.00000 0.00006 0.00006 0.83250 A9 1.66858 0.00000 0.00000 0.00047 0.00047 1.66904 A10 2.13298 0.00001 0.00000 0.00015 0.00015 2.13313 A11 1.53620 0.00000 0.00000 -0.00047 -0.00047 1.53574 A12 1.97372 0.00000 0.00000 -0.00025 -0.00025 1.97347 A13 1.86188 -0.00001 0.00000 -0.00016 -0.00016 1.86172 A14 1.81641 0.00000 0.00000 0.00006 0.00006 1.81647 A15 1.79177 0.00000 0.00000 -0.00016 -0.00016 1.79161 A16 2.28815 0.00000 0.00000 0.00001 0.00001 2.28816 A17 0.83226 0.00001 0.00000 0.00024 0.00024 0.83250 A18 1.66856 0.00001 0.00000 0.00048 0.00048 1.66904 A19 1.92318 0.00001 0.00000 0.00010 0.00010 1.92328 A20 1.87931 0.00001 0.00000 0.00011 0.00011 1.87942 A21 1.87899 0.00000 0.00000 0.00043 0.00043 1.87942 A22 0.91741 -0.00001 0.00000 0.00010 0.00010 0.91751 A23 1.69612 0.00000 0.00000 0.00020 0.00020 1.69632 A24 2.65942 0.00001 0.00000 0.00011 0.00011 2.65953 A25 1.94915 0.00000 0.00000 -0.00013 -0.00013 1.94903 A26 1.89412 -0.00001 0.00000 -0.00004 -0.00004 1.89408 A27 1.96498 0.00000 0.00000 0.00006 0.00006 1.96504 A28 1.53886 0.00000 0.00000 -0.00001 -0.00001 1.53884 A29 1.85428 0.00001 0.00000 0.00024 0.00024 1.85452 A30 1.94436 -0.00001 0.00000 0.00008 0.00008 1.94444 A31 1.43830 -0.00001 0.00000 0.00036 0.00036 1.43866 A32 1.84999 0.00000 0.00000 -0.00021 -0.00021 1.84978 A33 2.71922 0.00000 0.00000 -0.00038 -0.00038 2.71884 A34 1.69643 0.00000 0.00000 -0.00012 -0.00012 1.69632 A35 2.65960 0.00001 0.00000 -0.00007 -0.00007 2.65953 A36 1.94904 0.00000 0.00000 -0.00001 -0.00001 1.94903 A37 1.89401 -0.00001 0.00000 0.00007 0.00007 1.89408 A38 1.96508 0.00001 0.00000 -0.00004 -0.00004 1.96504 A39 1.53879 0.00001 0.00000 0.00006 0.00006 1.53884 A40 1.85452 0.00001 0.00000 -0.00001 -0.00001 1.85452 A41 1.94448 -0.00001 0.00000 -0.00004 -0.00004 1.94444 A42 1.43899 -0.00001 0.00000 -0.00033 -0.00033 1.43866 A43 1.84974 0.00001 0.00000 0.00004 0.00004 1.84978 A44 2.71871 0.00001 0.00000 0.00013 0.00013 2.71884 A45 0.87538 -0.00001 0.00000 0.00007 0.00007 0.87545 A46 1.91350 -0.00001 0.00000 -0.00013 -0.00013 1.91337 A47 2.16103 -0.00001 0.00000 -0.00075 -0.00075 2.16029 A48 0.87517 -0.00002 0.00000 0.00028 0.00028 0.87545 A49 1.91343 0.00000 0.00000 -0.00006 -0.00006 1.91337 A50 2.15976 -0.00001 0.00000 0.00052 0.00052 2.16029 A51 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A52 2.09587 0.00000 0.00000 -0.00004 -0.00004 2.09583 A53 1.96593 0.00000 0.00000 0.00003 0.00003 1.96596 A54 1.57823 0.00000 0.00000 0.00008 0.00008 1.57831 A55 2.07671 0.00000 0.00000 0.00007 0.00007 2.07678 A56 1.56634 0.00000 0.00000 -0.00003 -0.00003 1.56631 A57 1.79718 0.00000 0.00000 0.00004 0.00004 1.79722 A58 2.08345 0.00000 0.00000 0.00007 0.00007 2.08352 A59 2.07695 -0.00001 0.00000 -0.00018 -0.00018 2.07678 A60 1.56631 -0.00001 0.00000 0.00000 0.00000 1.56631 A61 1.79729 0.00000 0.00000 -0.00007 -0.00007 1.79722 A62 2.09572 0.00001 0.00000 0.00011 0.00011 2.09583 A63 1.96611 0.00001 0.00000 -0.00014 -0.00014 1.96596 A64 1.57854 0.00000 0.00000 -0.00023 -0.00023 1.57831 A65 2.17838 -0.00001 0.00000 -0.00023 -0.00023 2.17815 A66 1.51486 0.00001 0.00000 0.00049 0.00049 1.51535 A67 0.84490 -0.00001 0.00000 -0.00007 -0.00007 0.84483 A68 2.08733 0.00000 0.00000 0.00013 0.00013 2.08745 A69 2.02410 0.00001 0.00000 0.00018 0.00018 2.02428 A70 2.14885 0.00000 0.00000 -0.00024 -0.00024 2.14861 A71 2.09569 -0.00001 0.00000 -0.00025 -0.00025 2.09544 A72 1.43064 0.00000 0.00000 -0.00009 -0.00009 1.43055 A73 2.17806 0.00000 0.00000 0.00009 0.00009 2.17815 A74 1.51593 0.00000 0.00000 -0.00058 -0.00058 1.51535 A75 0.84467 0.00000 0.00000 0.00017 0.00017 0.84483 A76 2.08741 0.00000 0.00000 0.00004 0.00004 2.08745 A77 2.02431 0.00000 0.00000 -0.00003 -0.00003 2.02428 A78 2.14821 0.00000 0.00000 0.00040 0.00040 2.14861 A79 2.09540 0.00000 0.00000 0.00004 0.00004 2.09544 A80 1.43064 -0.00001 0.00000 -0.00009 -0.00009 1.43055 A81 2.19477 0.00001 0.00000 -0.00029 -0.00029 2.19448 A82 1.53323 0.00001 0.00000 0.00017 0.00017 1.53340 A83 2.08952 0.00000 0.00000 0.00018 0.00018 2.08969 A84 1.88506 0.00000 0.00000 0.00001 0.00001 1.88507 A85 0.91670 0.00000 0.00000 -0.00004 -0.00004 0.91666 A86 0.81516 0.00000 0.00000 -0.00004 -0.00004 0.81512 A87 2.10960 0.00000 0.00000 -0.00011 -0.00011 2.10950 A88 1.60271 -0.00001 0.00000 0.00004 0.00004 1.60275 A89 0.81290 0.00000 0.00000 -0.00017 -0.00017 0.81273 A90 1.57563 0.00000 0.00000 -0.00035 -0.00035 1.57528 A91 1.87480 0.00000 0.00000 -0.00023 -0.00023 1.87457 A92 1.31799 0.00000 0.00000 -0.00018 -0.00018 1.31781 A93 2.28963 0.00000 0.00000 -0.00031 -0.00031 2.28932 A94 2.20949 0.00000 0.00000 0.00002 0.00002 2.20951 A95 2.19496 0.00001 0.00000 -0.00048 -0.00048 2.19448 A96 1.53420 0.00000 0.00000 -0.00080 -0.00080 1.53340 A97 1.88497 0.00000 0.00000 0.00010 0.00010 1.88507 A98 2.08963 0.00000 0.00000 0.00006 0.00006 2.08969 A99 0.91666 0.00000 0.00000 0.00000 0.00000 0.91666 A100 0.81513 0.00001 0.00000 -0.00001 -0.00001 0.81512 A101 1.60283 0.00000 0.00000 -0.00008 -0.00008 1.60275 A102 2.10930 0.00000 0.00000 0.00019 0.00019 2.10950 A103 0.81262 0.00000 0.00000 0.00011 0.00011 0.81273 A104 1.57490 0.00000 0.00000 0.00038 0.00038 1.57528 A105 1.87441 0.00000 0.00000 0.00016 0.00016 1.87457 A106 2.28907 0.00000 0.00000 0.00026 0.00026 2.28932 A107 1.31748 0.00000 0.00000 0.00032 0.00032 1.31781 A108 2.20958 0.00000 0.00000 -0.00007 -0.00007 2.20951 D1 3.04195 0.00000 0.00000 0.00034 0.00034 3.04229 D2 -2.03445 0.00001 0.00000 0.00106 0.00106 -2.03339 D3 -1.40103 0.00000 0.00000 -0.00030 -0.00030 -1.40133 D4 -0.19425 0.00001 0.00000 0.00042 0.00042 -0.19383 D5 -1.08786 0.00000 0.00000 -0.00008 -0.00008 -1.08794 D6 0.11892 0.00001 0.00000 0.00064 0.00064 0.11956 D7 -0.11746 0.00000 0.00000 0.00018 0.00018 -0.11728 D8 1.08932 0.00001 0.00000 0.00090 0.00090 1.09022 D9 0.60502 0.00000 0.00000 -0.00040 -0.00040 0.60462 D10 -2.16581 -0.00001 0.00000 0.00021 0.00021 -2.16560 D11 2.74780 0.00000 0.00000 -0.00051 -0.00051 2.74729 D12 -0.02303 0.00000 0.00000 0.00010 0.00010 -0.02293 D13 1.40264 0.00001 0.00000 -0.00052 -0.00052 1.40212 D14 -2.70035 0.00000 0.00000 -0.00055 -0.00055 -2.70090 D15 2.14985 0.00001 0.00000 0.00001 0.00002 2.14986 D16 -2.54861 0.00001 0.00000 -0.00080 -0.00080 -2.54941 D17 -0.36842 0.00000 0.00000 -0.00082 -0.00082 -0.36924 D18 -1.80140 0.00001 0.00000 -0.00026 -0.00026 -1.80167 D19 2.38814 0.00000 0.00000 -0.00003 -0.00003 2.38811 D20 -1.71485 -0.00001 0.00000 -0.00005 -0.00005 -1.71490 D21 3.13534 0.00000 0.00000 0.00051 0.00051 3.13585 D22 -1.74271 0.00000 0.00000 0.00034 0.00034 -1.74237 D23 -2.24878 0.00000 0.00000 0.00000 0.00000 -2.24878 D24 2.77845 0.00000 0.00000 0.00015 0.00015 2.77860 D25 0.07072 0.00000 0.00000 -0.00027 -0.00027 0.07046 D26 1.37889 0.00000 0.00000 0.00015 0.00015 1.37904 D27 0.87281 0.00000 0.00000 -0.00019 -0.00019 0.87262 D28 -0.38314 0.00000 0.00000 -0.00003 -0.00003 -0.38318 D29 -3.09087 0.00000 0.00000 -0.00045 -0.00045 -3.09132 D30 -0.26021 0.00000 0.00000 0.00067 0.00067 -0.25954 D31 -0.76629 0.00000 0.00000 0.00033 0.00033 -0.76596 D32 -2.02224 -0.00001 0.00000 0.00048 0.00048 -2.02176 D33 1.55322 0.00000 0.00000 0.00006 0.00006 1.55328 D34 -3.04229 0.00000 0.00000 0.00000 0.00000 -3.04229 D35 2.03324 -0.00001 0.00000 0.00015 0.00015 2.03339 D36 1.40112 0.00000 0.00000 0.00020 0.00020 1.40133 D37 0.19347 -0.00001 0.00000 0.00036 0.00036 0.19383 D38 1.08758 0.00000 0.00000 0.00036 0.00036 1.08794 D39 -0.12007 -0.00002 0.00000 0.00051 0.00051 -0.11956 D40 0.11732 0.00000 0.00000 -0.00004 -0.00004 0.11728 D41 -1.09033 -0.00001 0.00000 0.00011 0.00011 -1.09022 D42 -0.60425 0.00001 0.00000 -0.00037 -0.00037 -0.60462 D43 2.16452 0.00001 0.00000 0.00108 0.00108 2.16560 D44 -2.74689 0.00000 0.00000 -0.00040 -0.00040 -2.74729 D45 0.02188 0.00000 0.00000 0.00105 0.00105 0.02293 D46 -1.40128 0.00000 0.00000 -0.00084 -0.00084 -1.40212 D47 2.70135 0.00000 0.00000 -0.00045 -0.00045 2.70090 D48 -2.14982 0.00000 0.00000 -0.00005 -0.00005 -2.14986 D49 2.55013 -0.00002 0.00000 -0.00072 -0.00072 2.54941 D50 0.36958 -0.00001 0.00000 -0.00034 -0.00034 0.36924 D51 1.80160 -0.00001 0.00000 0.00007 0.00007 1.80167 D52 -2.38791 -0.00001 0.00000 -0.00020 -0.00020 -2.38811 D53 1.71472 0.00000 0.00000 0.00018 0.00018 1.71490 D54 -3.13645 -0.00001 0.00000 0.00059 0.00059 -3.13585 D55 1.74215 0.00001 0.00000 0.00022 0.00022 1.74237 D56 2.24894 0.00001 0.00000 -0.00015 -0.00015 2.24879 D57 -0.07033 0.00000 0.00000 -0.00013 -0.00013 -0.07046 D58 -2.77833 0.00000 0.00000 -0.00027 -0.00027 -2.77860 D59 -1.37921 0.00000 0.00000 0.00017 0.00017 -1.37904 D60 -0.87243 0.00000 0.00000 -0.00020 -0.00020 -0.87262 D61 3.09149 -0.00001 0.00000 -0.00017 -0.00017 3.09132 D62 0.38350 0.00000 0.00000 -0.00032 -0.00032 0.38318 D63 0.25870 0.00001 0.00000 0.00084 0.00084 0.25954 D64 0.76549 0.00001 0.00000 0.00047 0.00047 0.76596 D65 -1.55378 0.00000 0.00000 0.00049 0.00049 -1.55328 D66 2.02141 0.00001 0.00000 0.00035 0.00035 2.02176 D67 -2.33265 0.00000 0.00000 -0.00001 -0.00001 -2.33266 D68 -0.27040 -0.00001 0.00000 -0.00089 -0.00089 -0.27128 D69 -2.97237 0.00000 0.00000 0.00056 0.00056 -2.97180 D70 -0.91011 0.00000 0.00000 -0.00031 -0.00031 -0.91042 D71 2.33265 0.00000 0.00000 0.00001 0.00001 2.33266 D72 0.27198 0.00001 0.00000 -0.00070 -0.00070 0.27128 D73 2.97112 0.00000 0.00000 0.00068 0.00068 2.97180 D74 0.91046 0.00001 0.00000 -0.00004 -0.00004 0.91042 D75 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D76 0.92480 0.00000 0.00000 -0.00005 -0.00005 0.92475 D77 2.96324 0.00000 0.00000 -0.00002 -0.00002 2.96322 D78 -1.27804 0.00001 0.00000 0.00005 0.00005 -1.27799 D79 -0.49116 0.00001 0.00000 0.00029 0.00029 -0.49087 D80 -0.92453 0.00000 0.00000 -0.00023 -0.00023 -0.92476 D81 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D82 2.03900 0.00000 0.00000 -0.00054 -0.00054 2.03846 D83 -2.20228 0.00001 0.00000 -0.00047 -0.00047 -2.20275 D84 -1.41540 0.00001 0.00000 -0.00023 -0.00023 -1.41563 D85 -2.96280 -0.00001 0.00000 -0.00042 -0.00042 -2.96322 D86 -2.03770 -0.00001 0.00000 -0.00076 -0.00076 -2.03846 D87 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D88 2.04264 0.00000 0.00000 -0.00066 -0.00066 2.04198 D89 2.82952 0.00000 0.00000 -0.00043 -0.00043 2.82909 D90 1.27817 -0.00001 0.00000 -0.00018 -0.00018 1.27799 D91 2.20326 -0.00001 0.00000 -0.00051 -0.00051 2.20274 D92 -2.04149 0.00000 0.00000 -0.00049 -0.00049 -2.04198 D93 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D94 0.78729 0.00000 0.00000 -0.00018 -0.00018 0.78712 D95 0.49071 -0.00001 0.00000 0.00016 0.00016 0.49087 D96 1.41580 -0.00001 0.00000 -0.00017 -0.00017 1.41563 D97 -2.82895 -0.00001 0.00000 -0.00015 -0.00015 -2.82909 D98 -0.78704 0.00000 0.00000 -0.00008 -0.00008 -0.78712 D99 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D100 0.86578 0.00001 0.00000 0.00055 0.00055 0.86634 D101 1.81811 0.00000 0.00000 0.00060 0.00059 1.81870 D102 2.92804 0.00000 0.00000 0.00058 0.00058 2.92862 D103 -2.40282 -0.00001 0.00000 0.00062 0.00062 -2.40220 D104 -1.34815 0.00001 0.00000 0.00051 0.00051 -1.34764 D105 -0.39583 0.00000 0.00000 0.00055 0.00055 -0.39528 D106 -0.61725 0.00001 0.00000 0.00040 0.00040 -0.61685 D107 0.33507 0.00000 0.00000 0.00044 0.00044 0.33551 D108 0.57301 0.00000 0.00000 0.00032 0.00032 0.57334 D109 -2.97711 0.00000 0.00000 0.00045 0.00045 -2.97665 D110 -1.27387 0.00000 0.00000 0.00054 0.00054 -1.27332 D111 2.77828 0.00000 0.00000 0.00027 0.00027 2.77855 D112 -0.77184 0.00000 0.00000 0.00040 0.00040 -0.77144 D113 0.93140 -0.00001 0.00000 0.00049 0.00049 0.93189 D114 -1.49526 0.00001 0.00000 0.00047 0.00047 -1.49479 D115 1.23780 0.00001 0.00000 0.00060 0.00060 1.23840 D116 2.94104 0.00000 0.00000 0.00069 0.00069 2.94173 D117 1.55174 0.00001 0.00000 0.00020 0.00020 1.55194 D118 2.63547 0.00000 0.00000 0.00037 0.00037 2.63584 D119 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D120 2.36635 0.00000 0.00000 -0.00038 -0.00038 2.36597 D121 -2.77398 0.00001 0.00000 0.00004 0.00004 -2.77393 D122 -1.69025 0.00000 0.00000 0.00021 0.00021 -1.69003 D123 1.95781 0.00000 0.00000 -0.00050 -0.00050 1.95731 D124 -1.95936 0.00000 0.00000 -0.00054 -0.00054 -1.95991 D125 -0.80058 0.00001 0.00000 0.00119 0.00119 -0.79939 D126 0.28315 0.00000 0.00000 0.00136 0.00136 0.28451 D127 -2.35198 0.00000 0.00000 0.00065 0.00065 -2.35133 D128 0.01403 0.00000 0.00000 0.00061 0.00061 0.01464 D129 -0.86676 -0.00001 0.00000 0.00042 0.00042 -0.86634 D130 -1.81885 0.00001 0.00000 0.00014 0.00014 -1.81870 D131 -2.92897 0.00000 0.00000 0.00035 0.00035 -2.92862 D132 2.40213 0.00002 0.00000 0.00007 0.00007 2.40220 D133 1.34732 -0.00001 0.00000 0.00033 0.00033 1.34764 D134 0.39523 0.00001 0.00000 0.00005 0.00005 0.39528 D135 0.61651 -0.00001 0.00000 0.00035 0.00035 0.61686 D136 -0.33558 0.00001 0.00000 0.00007 0.00007 -0.33551 D137 -0.57375 0.00000 0.00000 0.00042 0.00042 -0.57333 D138 2.97632 0.00001 0.00000 0.00033 0.00033 2.97665 D139 1.27287 0.00000 0.00000 0.00046 0.00046 1.27332 D140 -2.77904 0.00000 0.00000 0.00049 0.00049 -2.77855 D141 0.77103 0.00001 0.00000 0.00041 0.00041 0.77144 D142 -0.93243 0.00000 0.00000 0.00054 0.00054 -0.93189 D143 1.49429 0.00000 0.00000 0.00050 0.00050 1.49480 D144 -1.23882 0.00000 0.00000 0.00042 0.00042 -1.23840 D145 -2.94228 0.00000 0.00000 0.00054 0.00054 -2.94173 D146 -1.55207 0.00000 0.00000 0.00013 0.00013 -1.55194 D147 -2.63617 0.00000 0.00000 0.00033 0.00033 -2.63584 D148 -2.36564 0.00000 0.00000 -0.00033 -0.00033 -2.36597 D149 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D150 2.77382 0.00000 0.00000 0.00012 0.00012 2.77393 D151 1.68971 0.00000 0.00000 0.00032 0.00032 1.69003 D152 1.96025 0.00000 0.00000 -0.00034 -0.00034 1.95991 D153 -1.95696 0.00000 0.00000 -0.00035 -0.00035 -1.95731 D154 0.79858 0.00000 0.00000 0.00081 0.00081 0.79939 D155 -0.28552 0.00000 0.00000 0.00102 0.00102 -0.28451 D156 -0.01499 0.00001 0.00000 0.00035 0.00035 -0.01463 D157 2.35099 0.00000 0.00000 0.00034 0.00034 2.35133 D158 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D159 -2.89400 0.00000 0.00000 -0.00011 -0.00011 -2.89411 D160 -2.02566 -0.00001 0.00000 0.00010 0.00010 -2.02556 D161 -1.71002 0.00000 0.00000 0.00024 0.00024 -1.70978 D162 2.89401 0.00000 0.00000 0.00009 0.00009 2.89411 D163 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D164 0.86831 0.00000 0.00000 0.00024 0.00024 0.86855 D165 1.18395 0.00000 0.00000 0.00038 0.00038 1.18433 D166 2.02559 0.00000 0.00000 -0.00003 -0.00003 2.02556 D167 -0.86846 0.00000 0.00000 -0.00009 -0.00009 -0.86855 D168 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D169 0.31552 0.00000 0.00000 0.00026 0.00026 0.31578 D170 1.70970 0.00000 0.00000 0.00007 0.00007 1.70977 D171 -1.18435 0.00000 0.00000 0.00002 0.00002 -1.18433 D172 -0.31601 0.00000 0.00000 0.00022 0.00022 -0.31578 D173 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D174 1.83576 -0.00001 0.00000 0.00044 0.00044 1.83620 D175 -2.78117 0.00000 0.00000 -0.00005 -0.00005 -2.78123 D176 -0.06494 0.00000 0.00000 0.00014 0.00014 -0.06480 D177 -1.05641 -0.00001 0.00000 0.00029 0.00029 -1.05612 D178 0.60984 0.00000 0.00000 -0.00020 -0.00020 0.60964 D179 -2.95711 0.00000 0.00000 -0.00001 -0.00001 -2.95712 D180 -2.18865 0.00000 0.00000 -0.00059 -0.00059 -2.18923 D181 -2.54666 0.00000 0.00000 0.00008 0.00008 -2.54658 D182 -1.45852 0.00000 0.00000 0.00012 0.00012 -1.45840 D183 2.12922 0.00000 0.00000 -0.00023 -0.00023 2.12898 D184 1.96556 0.00000 0.00000 -0.00059 -0.00059 1.96497 D185 1.60754 0.00000 0.00000 0.00008 0.00008 1.60762 D186 2.69569 0.00000 0.00000 0.00012 0.00012 2.69580 D187 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D188 1.05555 0.00001 0.00000 0.00058 0.00058 1.05612 D189 -0.60958 0.00000 0.00000 -0.00006 -0.00006 -0.60964 D190 2.95730 0.00000 0.00000 -0.00017 -0.00017 2.95712 D191 -1.83673 0.00001 0.00000 0.00053 0.00053 -1.83620 D192 2.78133 0.00000 0.00000 -0.00011 -0.00011 2.78123 D193 0.06502 0.00000 0.00000 -0.00023 -0.00023 0.06480 D194 -1.96446 0.00000 0.00000 -0.00051 -0.00051 -1.96497 D195 -1.60778 0.00001 0.00000 0.00016 0.00016 -1.60762 D196 -2.69601 0.00000 0.00000 0.00021 0.00021 -2.69580 D197 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D198 2.18978 -0.00001 0.00000 -0.00055 -0.00055 2.18923 D199 2.54646 0.00001 0.00000 0.00012 0.00012 2.54658 D200 1.45823 0.00000 0.00000 0.00017 0.00017 1.45840 D201 -2.12870 0.00000 0.00000 -0.00028 -0.00028 -2.12898 D202 -1.90277 0.00000 0.00000 0.00038 0.00038 -1.90239 D203 1.90188 0.00001 0.00000 0.00051 0.00051 1.90239 D204 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D205 -1.31805 -0.00001 0.00000 0.00059 0.00059 -1.31747 D206 -2.23448 -0.00001 0.00000 0.00058 0.00058 -2.23391 D207 -1.79679 -0.00001 0.00000 0.00082 0.00082 -1.79596 D208 -1.80609 -0.00001 0.00000 0.00115 0.00115 -1.80494 D209 2.66959 0.00000 0.00000 0.00045 0.00045 2.67004 D210 1.31763 0.00001 0.00000 -0.00017 -0.00017 1.31747 D211 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D212 -0.91661 0.00000 0.00000 0.00017 0.00017 -0.91644 D213 -0.47892 0.00000 0.00000 0.00042 0.00042 -0.47850 D214 -0.48822 0.00000 0.00000 0.00075 0.00075 -0.48748 D215 -2.29572 0.00000 0.00000 0.00004 0.00004 -2.29568 D216 2.23412 0.00001 0.00000 -0.00022 -0.00022 2.23391 D217 0.91631 0.00000 0.00000 0.00013 0.00013 0.91644 D218 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D219 0.43758 0.00000 0.00000 0.00037 0.00037 0.43794 D220 0.42827 0.00000 0.00000 0.00070 0.00070 0.42897 D221 -1.37923 0.00000 0.00000 -0.00001 -0.00001 -1.37924 D222 1.79601 0.00001 0.00000 -0.00005 -0.00005 1.79596 D223 0.47820 0.00000 0.00000 0.00030 0.00030 0.47850 D224 -0.43823 0.00000 0.00000 0.00029 0.00029 -0.43794 D225 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D226 -0.00984 0.00000 0.00000 0.00086 0.00086 -0.00898 D227 -1.81734 0.00000 0.00000 0.00016 0.00016 -1.81718 D228 1.80463 0.00001 0.00000 0.00032 0.00032 1.80494 D229 0.48681 0.00000 0.00000 0.00066 0.00066 0.48747 D230 -0.42962 0.00000 0.00000 0.00065 0.00065 -0.42897 D231 0.00808 0.00000 0.00000 0.00090 0.00090 0.00898 D232 -0.00123 0.00000 0.00000 0.00123 0.00123 0.00000 D233 -1.80873 0.00000 0.00000 0.00052 0.00052 -1.80821 D234 -2.66977 0.00001 0.00000 -0.00027 -0.00027 -2.67004 D235 2.29560 0.00000 0.00000 0.00008 0.00008 2.29568 D236 1.37917 0.00000 0.00000 0.00007 0.00007 1.37924 D237 1.81687 0.00000 0.00000 0.00031 0.00031 1.81718 D238 1.80756 0.00000 0.00000 0.00065 0.00065 1.80821 D239 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001800 0.001800 NO RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.430619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RHF|3-21G|C10H10O3|NF710|14-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Exo TS HF 3-2 1G op freq||0,1|C,1.438231,-1.144398,-0.204898|C,1.437926,1.144621,-0. 205262|O,1.967645,0.000275,0.392639|O,1.817052,2.239304,0.071968|O,1.8 17739,-2.238982,0.072286|C,-0.941741,0.780209,1.441019|C,-0.941295,-0. 778765,1.441796|H,0.010146,1.179188,1.755354|H,-1.670004,1.125013,2.16 73|H,0.010731,-1.176785,1.757097|H,-1.669916,-1.12315,2.167912|C,-2.29 7714,-0.699793,-0.654166|H,-2.851863,-1.226784,-1.40706|C,-2.298331,0. 697749,-0.654756|H,-2.853004,1.223553,-1.408094|C,-1.372083,-1.363002, 0.10767|H,-1.241644,-2.422981,-0.005715|C,-1.373427,1.362715,0.10646|H ,-1.244461,2.422718,-0.00807|C,0.385779,-0.686669,-1.141973|H,0.076032 ,-1.32077,-1.937328|C,0.385745,0.6865,-1.14233|H,0.075953,1.320224,-1. 937906||Version=EM64W-G09RevC.01|State=1-A|HF=-605.6035911|RMSD=9.090e -010|RMSF=3.499e-005|ZeroPoint=0.1954475|Thermal=0.2049079|Dipole=-2.1 687902,-0.0004743,-0.8682758|DipoleDeriv=1.2859457,-0.1959113,0.145613 7,-0.4224651,1.7654497,0.0170133,0.68769,-0.1326642,0.6151494,1.286056 5,0.195747,0.1454295,0.4222069,1.7656878,-0.0170177,0.6880498,0.132658 6,0.6151607,-0.7248466,0.0000903,-0.1857221,0.0002708,-1.3460286,-0.00 00022,-0.2937858,0.0001352,-0.5371511,-0.7084476,-0.2779715,-0.0504457 ,-0.4106669,-1.1403513,-0.0121049,-0.2582018,-0.1998907,-0.4478502,-0. 7086212,0.2780792,-0.0505682,0.4107854,-1.1400958,0.0121476,-0.2582647 ,0.1998251,-0.4478011,0.1748514,0.0463935,0.011086,-0.0244225,-0.04170 33,0.025703,-0.0523107,0.0327376,0.0139854,0.1751172,-0.0463515,0.0112 431,0.0245898,-0.041793,-0.0257114,-0.052192,-0.032741,0.0140667,-0.01 42561,-0.069088,-0.080246,-0.0412467,0.0313609,-0.0095738,-0.0073008,0 .0045878,0.0689118,0.0015451,0.0495493,0.0737431,0.028019,0.0675776,-0 .0089464,0.0521377,-0.0782405,-0.0444129,-0.0142922,0.0689801,-0.08032 32,0.0412611,0.0314466,0.0095793,-0.0073789,-0.0044771,0.0688162,0.001 4545,-0.049519,0.0737662,-0.0280248,0.0676371,0.0088185,0.0519806,0.07 81085,-0.0443722,0.0008922,-0.0410107,0.0730363,-0.3930984,-0.0941742, 0.2564155,0.3570883,0.3638736,-0.1889953,0.1057426,-0.0030978,-0.08655 47,-0.044179,0.0443096,-0.0436745,-0.1563248,-0.0866984,0.025835,0.000 546,0.0407102,0.073251,0.3931233,-0.0952367,-0.2564267,0.35695,-0.3637 935,-0.1885017,0.1055753,0.0030792,-0.0866358,0.0441486,0.0444247,0.04 3601,-0.1564523,0.0865773,0.0256886,-0.4744252,-0.1037046,0.1627439,0. 043551,0.1078943,-0.0297802,-0.145687,-0.1973795,0.1871205,0.1114054,- 0.0034314,-0.0227681,0.0030994,-0.0389921,-0.0184492,-0.0213738,-0.008 5952,0.0423782,-0.4734029,0.1037623,0.1626079,-0.0441158,0.1084663,0.0 300336,-0.1460673,0.1973648,0.1869572,0.1112113,0.0037224,-0.0227821,- 0.0028837,-0.0390532,0.0185086,-0.0212873,0.0086682,0.0423291,-0.13549 58,0.3392905,-0.1282596,0.6640606,-0.0846727,-0.1058547,-0.3014128,0.1 725007,-0.0497208,0.0147296,-0.0334779,-0.0051494,0.023871,0.0566027,- 0.0332479,-0.0075453,0.0069602,0.0462049,-0.1361536,-0.3392182,-0.1278 596,-0.664009,-0.0854101,0.105744,-0.3006652,-0.1725505,-0.0500927,0.0 148681,0.0333779,-0.0052063,-0.0238751,0.0566539,0.033225,-0.0076459,- 0.006967,0.0462943|Polar=102.6438288,0.0029295,111.3824825,5.2006286,- 0.0016088,74.9018953|PolarDeriv=-7.9323216,6.9667899,-5.1186675,-0.399 3529,0.9714949,0.1682259,7.4435657,-4.3849197,8.3403478,-0.6073389,-1. 7754363,-0.5796507,-10.7942287,3.1850824,-3.8686445,1.8017556,2.849588 5,-1.5938967,-7.9391789,-6.9697215,-5.1205829,-0.3990011,-0.9712131,0. 1673485,-7.4501945,-4.3901308,-8.3467043,0.6089119,-1.7768784,0.578369 4,-10.8025415,-3.1922779,-3.8732797,1.7983376,-2.8490251,-1.5938606,3. 4823741,0.0008621,0.4846999,2.8529022,0.0003864,0.7504839,-0.002961,-1 .1767747,0.0002423,-0.0004562,-0.254777,0.0008675,4.1816983,0.0020005, 0.7523977,2.4483591,0.0005697,2.673908,7.6652793,6.7740415,3.9613774,0 .581545,0.5196586,0.252929,9.7892781,7.1471306,14.906632,-0.6069018,1. 6433906,0.6423227,4.2766878,1.097331,1.7775544,1.2376485,4.2751574,1.6 948407,7.669632,-6.7738297,3.9615675,0.5814519,-0.520536,0.2534944,-9. 786879,7.1441289,-14.8994627,0.6064489,1.643456,-0.6415247,4.2750822,- 1.0968472,1.7766939,1.2387487,-4.2744077,1.694543,-1.6990284,-1.411100 5,0.004602,-1.3731041,0.9702813,1.7540837,-1.357935,0.0485019,3.490888 7,0.0139705,-0.6001367,-1.4286324,-0.4018898,0.4675008,-0.9015094,1.47 84381,-2.5554061,-1.8318042,-1.6996326,1.4099452,0.006365,-1.3782064,- 0.9675523,1.7524498,1.3551324,0.0532914,-3.4929048,-0.0114041,-0.59317 55,1.42842,-0.4035701,-0.4658088,-0.8921416,1.4744736,2.5528712,-1.830 9254,2.8481593,1.6066621,0.868261,1.8058415,0.5197969,1.1601639,0.6832 533,1.3019373,1.1612987,0.3034532,1.1229551,1.0639983,-0.003856,0.4754 677,0.4678618,1.7436691,1.4970883,1.9018745,-3.2863156,1.7073025,-0.88 71557,3.01953,-1.2041011,-2.7808443,0.8687058,-1.3232694,1.7232798,-0. 6032717,2.3162093,1.6771433,1.3136039,-1.1245546,1.183571,-2.9989622,2 .7378081,6.2553444,2.8500382,-1.6048594,0.8660876,1.8098906,-0.5200223 ,1.1630829,-0.6829355,1.3013329,-1.1569991,-0.3039709,1.1220177,-1.063 6679,-0.0011153,-0.4757226,0.4661755,1.7461371,-1.4963663,1.908818,-3. 2873836,-1.7052807,-0.8859024,3.0207906,1.2023249,-2.7820028,-0.867983 6,-1.3227255,-1.7184485,0.6018385,2.3128374,-1.6759344,1.3144114,1.122 6202,1.1799008,-2.9986148,-2.7343514,6.2550789,-14.2883686,-2.6846402, 0.1802776,5.8667822,0.8493184,-0.7258457,11.6808219,1.7964479,-1.48613 26,-12.186629,-0.3522086,4.421154,-4.1606138,0.7260409,-0.7645212,4.47 60446,2.5947784,-1.4541004,-4.086391,-2.0720233,-1.142965,-2.0986565,- 0.7268272,-1.4532365,-1.7330552,-2.4473312,-2.3350444,-1.6452752,-1.81 56699,-1.3126722,-2.7310893,-1.7662191,-1.2057684,-3.8497308,-2.510460 3,-3.8392626,-14.2499728,2.6869477,0.1840459,5.8517402,-0.8452092,-0.7 196367,-11.6904965,1.8370451,1.4820696,12.1959415,-0.3520642,-4.422906 8,-4.1442661,-0.7159562,-0.7758073,4.4732753,-2.5926174,-1.4469135,-4. 0919527,2.0710468,-1.1407938,-2.1026322,0.7263274,-1.4556009,1.7311429 ,-2.4424441,2.3252591,1.6438869,-1.8123141,1.3111988,-2.7351715,1.7621 941,-1.1994916,-3.8547093,2.5062357,-3.8451249,16.6917361,4.7967308,-2 .5943592,-10.0853332,0.44546,1.8695572,-1.9009075,-2.7112624,0.4293845 ,0.551025,1.7956046,-1.9958765,3.8290623,0.19757,3.9911806,-2.3833819, -3.8803902,2.256449,0.2125879,-1.3162074,0.1939239,-0.2558321,-0.19773 23,0.6354255,0.3173252,-0.6418538,-9.1241119,-0.2843157,-0.4581359,-0. 1646579,-0.1036573,0.025774,-0.6471309,0.0139056,-1.4502901,-0.0038754 ,16.642845,-4.8034847,-2.5949424,-10.0758513,-0.4529537,1.8671105,1.92 34943,-2.7203942,-0.4286315,-0.5647596,1.8023954,1.9963815,3.8370919,- 0.2060507,3.9995814,-2.3935599,3.8780679,2.2518692,0.2112124,1.3166412 ,0.1865053,-0.258472,0.1987799,0.6353829,-0.315526,-0.6521452,9.125971 2,0.2852534,-0.4656199,0.1665127,-0.1054247,-0.02447,-0.6540619,0.0122 38,1.4516964,-0.007764,1.8983797,-10.7715775,5.2804642,3.338428,1.7955 539,-1.0526038,-23.7007271,1.3555436,-3.9717647,12.5356869,0.7566104,- 2.933101,8.1864903,2.4333483,1.1616528,-3.640821,-0.4370947,0.5554215, 0.232346,0.3528123,-0.9895876,-1.8171963,-0.5302746,-0.2042506,-0.5141 861,0.4286704,-2.8764383,0.038411,-2.5051197,-2.1634313,-1.4954409,-0. 5732858,-1.5683701,0.8994465,-2.7746044,-5.2746583,1.9256439,10.776382 ,5.2872372,3.331796,-1.7932884,-1.0508537,23.6971446,1.3702402,3.97634 77,-12.5325348,0.7505772,2.9323432,8.1617873,-2.4269676,1.1616852,-3.6 212359,0.4359714,0.5512552,0.2303119,-0.3534393,-0.9904581,-1.8170604, 0.5303274,-0.2048631,0.5139227,0.4289809,2.8749213,-0.0379698,-2.50451 76,2.1633442,-1.4930505,0.5732305,-1.5675284,0.8985385,2.7751805,-5.27 72167|HyperPolar=371.4651171,0.0768606,-41.4300189,-0.0470265,-148.031 7136,-0.0080542,-25.1615639,5.2147538,0.0135004,-36.9453259|PG=C01 [X( C10H10O3)]|NImag=1||0.46176842,-0.26151139,1.12160394,0.18027553,-0.18 304082,0.40891761,0.02502889,0.01685280,0.03473910,0.46160414,-0.01681 447,-0.12999195,-0.02067397,0.26140009,1.12185593,0.03473775,0.0207115 5,0.03061740,0.18025893,0.18312025,0.40899036,-0.13157342,-0.02254919, -0.06234101,-0.13157683,0.02253909,-0.06235624,0.24294464,-0.03190017, -0.12228500,-0.03660698,0.03188127,-0.12223123,0.03659462,-0.00000914, 0.47295887,-0.06071146,-0.02600799,-0.13322931,-0.06072274,0.02599714, -0.13324483,0.18626062,-0.00000323,0.25297635,-0.00329591,-0.00012549, -0.00822859,-0.18950764,-0.24990288,-0.07904597,0.02822592,0.02058614, 0.00754920,0.16518096,0.01632043,0.02512793,0.01948832,-0.24875327,-0. 76047365,-0.18111174,-0.01076306,-0.10570272,-0.00418114,0.26926155,0. 87354045,-0.00793608,-0.00167965,-0.00455465,-0.08089869,-0.18233432,- 0.14458872,0.01074975,0.02689608,0.02745882,0.09794791,0.18836273,0.11 380306,-0.18968552,0.25005654,-0.07909131,-0.00329289,0.00011605,-0.00 822151,0.02822914,-0.02054185,0.00755643,0.00111041,-0.00181750,0.0015 1664,0.16537284,0.24890233,-0.76022125,0.18104527,-0.01632404,0.025123 74,-0.01949993,0.01080295,-0.10566615,0.00420762,0.00182073,-0.0141449 2,0.00293597,-0.26945770,0.87322634,-0.08094345,0.18226340,-0.14458409 ,-0.00793643,0.00168079,-0.00455507,0.01076052,-0.02686716,0.02746103, 0.00151786,-0.00293423,0.00118607,0.09799476,-0.18830271,0.11379005,-0 .00013528,0.00268997,-0.00178410,0.00054875,0.00210881,0.00499262,0.00 051368,-0.00085491,-0.00141473,-0.00061261,-0.00131144,-0.00135718,-0. 00027656,-0.00138736,0.00118838,0.66749464,0.00060923,0.00043395,-0.00 058547,-0.00187337,-0.00091164,0.00132395,0.00031381,-0.00062024,-0.00 070022,-0.00043249,0.00039397,0.00014164,-0.00013527,-0.00021736,0.000 21165,0.03456649,0.49853229,0.00095391,0.00079582,0.00206743,0.0003910 3,-0.00048765,-0.00005361,0.00044422,-0.00072463,-0.00147166,0.0001622 9,-0.00035170,-0.00147503,-0.00020625,0.00017380,-0.00045684,-0.000747 51,0.05035988,0.54438941,0.00055724,-0.00210152,0.00499137,-0.00013615 ,-0.00269386,-0.00178096,0.00051306,0.00085452,-0.00141632,-0.00027828 ,0.00138927,0.00118887,-0.00061379,0.00130646,-0.00135534,-0.08870997, -0.00134184,-0.00698584,0.66754809,0.00187097,-0.00091776,-0.00132256, -0.00060888,0.00043394,0.00058524,-0.00031855,-0.00061947,0.00070428,0 .00013596,-0.00021691,-0.00021155,0.00043427,0.00039218,-0.00014630,0. 00135636,-0.15598476,-0.00575740,-0.03439346,0.49833643,0.00038963,0.0 0049652,-0.00004074,0.00095665,-0.00079715,0.00206838,0.00044970,0.000 72419,-0.00148141,-0.00020684,-0.00017322,-0.00045692,0.00015782,0.000 34828,-0.00147167,-0.00697638,0.00582912,-0.08704679,-0.00062985,-0.05 030484,0.54442590,-0.00006344,0.00023581,-0.00027802,-0.00131303,-0.00 075468,0.00425194,-0.00107289,0.00036971,0.00061132,-0.00109892,0.0006 9259,0.00119810,0.00005805,-0.00020834,0.00014899,-0.29316831,-0.09576 953,-0.07604672,0.00418303,0.00225366,0.00286833,0.32119906,-0.0004485 5,-0.00142736,-0.00095777,0.00024095,0.00529045,-0.00085667,-0.0004215 5,-0.00034520,0.00262491,0.00035126,-0.00166996,-0.00096151,0.00011766 ,0.00039493,0.00010387,-0.09630638,-0.09941159,-0.02853098,-0.03141123 ,-0.01339326,-0.00963609,0.10195638,0.10603200,-0.00049084,-0.00151795 ,-0.00112209,0.00327325,-0.00244168,-0.00572930,0.00038453,0.00101507, 0.00076130,-0.00036644,0.00108915,0.00128464,0.00006330,0.00050763,0.0 0010849,-0.06927800,-0.02859266,-0.08072710,-0.00011078,0.00169238,-0. 00062876,0.07631839,0.02897847,0.09266056,0.00003197,-0.00093318,-0.00 049207,-0.00011204,-0.00014464,-0.00153767,-0.00023356,0.00015079,0.00 098143,0.00003068,0.00031509,0.00063018,-0.00004231,0.00034060,0.00006 198,-0.18889578,0.05943031,0.12627885,0.00010559,-0.00308893,-0.000809 37,-0.02559308,0.01074645,0.02538139,0.20326449,-0.00020169,-0.0004615 3,0.00023259,0.00068059,-0.00003619,0.00052872,-0.00010189,0.00038133, -0.00010870,0.00002116,0.00004238,-0.00005848,0.00006331,0.00019903,-0 .00019784,0.05612494,-0.07830063,-0.05581505,0.02457456,-0.02076188,-0 .02503593,-0.00933843,0.00451886,0.00979645,-0.06286312,0.09642279,-0. 00010067,-0.00016193,0.00025359,-0.00137108,-0.00052281,-0.00112169,-0 .00007256,-0.00009115,0.00059254,0.00026224,0.00048981,0.00045229,0.00 003742,0.00012710,-0.00003100,0.12806541,-0.06023008,-0.18009945,-0.00 081322,0.00183893,0.00170072,-0.00686867,0.00384013,0.00903891,-0.1387 4877,0.05758031,0.20079383,-0.00130459,0.00076059,0.00423267,-0.000063 97,-0.00023519,-0.00027866,-0.00107993,-0.00037294,0.00061620,0.000057 88,0.00020773,0.00014908,-0.00108953,-0.00069393,0.00119204,0.00416009 ,-0.00223893,0.00286695,-0.29313264,0.09551610,-0.07625126,0.00158369, -0.00004354,0.00029294,0.00064093,-0.00016231,-0.00043852,0.32113368,- 0.00023653,0.00528529,0.00085171,0.00045027,-0.00142746,0.00095979,0.0 0042266,-0.00034512,-0.00262716,-0.00011829,0.00039448,-0.00010441,-0. 00035494,-0.00166376,0.00096575,0.03141699,-0.01337400,0.00967683,0.09 605636,-0.09920655,0.02854251,0.00004271,0.00203246,0.00045008,0.00024 278,-0.00424532,0.00023564,-0.10168790,0.10583532,0.00326175,0.0024196 4,-0.00572762,-0.00049261,0.00152029,-0.00112656,0.00038393,-0.0010132 9,0.00076920,0.00006373,-0.00050797,0.00010929,-0.00036501,-0.00108235 ,0.00128444,-0.00014429,-0.00167725,-0.00063256,-0.06948922,0.02860538 ,-0.08088178,0.00029316,-0.00044932,0.00127198,-0.00002832,-0.00037707 ,-0.00004134,0.07656279,-0.02898484,0.09279318,-0.00011215,0.00014045, -0.00153808,0.00003163,0.00093341,-0.00049357,-0.00023484,-0.00015016, 0.00098347,-0.00004218,-0.00034045,0.00006221,0.00003141,-0.00031323,0 .00062842,0.00011937,0.00309589,-0.00082242,-0.18902294,-0.05939239,0. 12631470,0.00064315,-0.00023920,-0.00002875,0.00270140,0.00048122,-0.0 0077501,-0.02558804,-0.01073170,0.02536915,0.20338448,-0.00068162,-0.0 0003564,-0.00052852,0.00020200,-0.00046198,-0.00023274,0.00010227,0.00 038168,0.00010866,-0.00006382,0.00019908,0.00019841,-0.00002111,0.0000 4189,0.00005936,-0.02459232,-0.02075577,0.02503919,-0.05607684,-0.0782 3427,0.05574039,0.00016724,-0.00425309,0.00038384,-0.00048279,0.001910 52,0.00113910,0.00931963,0.00450144,-0.00977554,0.06281919,0.09637023, -0.00137142,0.00052072,-0.00112095,-0.00009991,0.00016344,0.00025396,- 0.00007386,0.00009120,0.00059379,0.00003713,-0.00012787,-0.00003130,0. 00026264,-0.00048887,0.00045187,-0.00078622,-0.00181586,0.00167324,0.1 2809226,0.06015721,-0.18005033,-0.00043858,-0.00023321,-0.00003958,-0. 00077375,-0.00114176,0.00251943,-0.00690146,-0.00384763,0.00906607,-0. 13878177,-0.05749552,0.20074479,-0.00096111,-0.00229081,-0.00615894,0. 00244921,0.00080858,0.00132131,-0.00138333,0.00267986,-0.00085107,-0.0 0025879,0.00063386,0.00020941,0.00037411,-0.00075875,0.00180406,-0.009 22715,0.00663782,0.00164761,-0.01212397,0.00058679,-0.00927166,-0.0001 2706,0.00083133,-0.00009317,0.00033724,-0.00168031,0.00206955,-0.00036 660,-0.00080785,-0.00277931,0.00045240,0.00088342,0.00130912,0.4846569 4,-0.00348284,-0.00112380,0.00531121,0.00054941,-0.00075434,0.01519527 ,0.00292815,0.00346386,-0.00069883,-0.00130394,-0.00358615,-0.00479562 ,-0.00011678,0.00275860,-0.00268899,0.00890829,-0.00582107,0.00194506, -0.00128870,0.02223205,-0.01023800,0.00095386,-0.00110420,0.00136072,0 .00108803,0.00111689,-0.00219694,-0.00076355,0.00052053,-0.00439138,0. 00006932,-0.00176783,-0.00444692,-0.00318166,0.71109016,0.00144488,0.0 0114579,-0.00474678,-0.00143875,-0.00067038,-0.00932676,-0.00113797,-0 .00196549,0.00234834,0.00092745,0.00230235,0.00284132,0.00120324,-0.00 185553,0.00195241,-0.00022044,0.00162110,0.00178068,-0.03203543,0.0145 6389,-0.02111407,0.00017335,0.00006332,0.00036273,0.00006482,-0.000169 59,0.00069256,-0.00126184,-0.00424455,-0.00512129,-0.00232948,-0.00023 193,0.00115134,0.31120805,0.05431970,0.53778869,0.00038902,0.00017075, -0.00036405,-0.00030471,0.00000751,-0.00118295,-0.00005029,-0.00027526 ,0.00034386,0.00024861,0.00026779,0.00039922,-0.00000377,-0.00009299,0 .00025451,-0.00050300,0.00003033,0.00089845,0.00261521,0.00510670,-0.0 0110253,-0.00005185,0.00008774,-0.00003509,0.00000110,-0.00001482,0.00 004715,0.00006956,-0.00013028,-0.00058496,-0.00046071,-0.00044229,-0.0 0116322,-0.14204559,-0.06826966,-0.11853692,0.13727084,0.00000881,-0.0 0003648,0.00042766,0.00013622,-0.00021534,0.00005145,0.00001565,0.0000 2660,-0.00007576,-0.00007546,0.00005931,0.00000675,-0.00004432,0.00006 918,-0.00013428,0.00042197,-0.00016459,0.00025288,0.00383452,-0.001420 52,0.00099917,-0.00004559,0.00007271,-0.00003075,-0.00001547,0.0000471 6,-0.00000649,0.00024167,0.00033781,0.00103583,-0.00012528,-0.00011354 ,-0.00017729,-0.07227002,-0.14364857,-0.10676104,0.07927735,0.14993923 ,0.00006169,-0.00017218,0.00037269,0.00022152,0.00016076,0.00059653,0. 00007740,0.00008510,-0.00002355,-0.00019994,-0.00024836,-0.00022056,-0 .00012240,0.00028454,-0.00015659,0.00067856,0.00072143,-0.00032009,-0. 00739552,-0.00005833,0.00174958,0.00002711,-0.00009633,0.00007098,-0.0 0000560,-0.00004484,-0.00013659,-0.00033589,-0.00062684,-0.00144641,0. 00057543,0.00052919,0.00098747,-0.12099044,-0.11138912,-0.20797537,0.1 3770658,0.11441556,0.21333179,0.00244373,-0.00081007,0.00132225,-0.000 96192,0.00228854,-0.00614085,-0.00137975,-0.00267353,-0.00085139,0.000 37219,0.00075522,0.00179888,-0.00025725,-0.00063172,0.00020741,-0.0121 2361,-0.00063360,-0.00928525,-0.00921040,-0.00664221,0.00164636,-0.000 37073,0.00080645,-0.00278564,0.00045073,-0.00087929,0.00130508,-0.0001 2575,-0.00082873,-0.00009045,0.00033432,0.00168207,0.00206496,-0.10824 841,0.02653792,-0.04180024,0.00550310,-0.02131889,-0.00051166,0.484604 88,-0.00055051,-0.00076354,-0.01522240,0.00349201,-0.00112248,-0.00529 529,-0.00293076,0.00347712,0.00069919,0.00011191,0.00275278,0.00268703 ,0.00131000,-0.00359043,0.00480095,0.00121590,0.02222562,0.01020064,-0 .00890594,-0.00584102,-0.00194474,0.00076503,0.00053671,0.00438154,-0. 00006334,-0.00176806,0.00445512,-0.00095341,-0.00110223,-0.00135867,-0 .00109375,0.00111910,0.00219681,-0.02640394,-0.30686114,-0.04303259,-0 .00181633,-0.01330356,0.00740109,0.00322056,0.71105644,-0.00143221,0.0 0066840,-0.00931542,0.00144065,-0.00115301,-0.00474181,-0.00113406,0.0 0196337,0.00234721,0.00119841,0.00185368,0.00195255,0.00092712,-0.0022 9901,0.00283717,-0.03202703,-0.01464531,-0.02109287,-0.00021163,-0.001 60966,0.00178075,-0.00126639,0.00424074,-0.00512899,-0.00232153,0.0002 3549,0.00114812,0.00017349,-0.00006176,0.00036430,0.00006573,0.0001685 0,0.00069020,-0.04182291,0.04314593,-0.13019517,0.00123634,-0.02867155 ,0.00404149,0.31122314,-0.05416498,0.53783126,-0.00030330,-0.00000835, -0.00118156,0.00038930,-0.00017125,-0.00036208,-0.00005008,0.00027546, 0.00034323,-0.00000440,0.00009274,0.00025411,0.00024875,-0.00026708,0. 00039846,0.00262893,-0.00510284,-0.00110001,-0.00050221,-0.00003078,0. 00089751,0.00006957,0.00012879,-0.00058230,-0.00046283,0.00044134,-0.0 0116482,-0.00005198,-0.00008752,-0.00003482,0.00000084,0.00001485,0.00 004701,0.00548100,0.00183058,0.00120878,-0.00241854,0.00003392,0.00255 259,-0.14218343,0.06817154,-0.11869770,0.13743254,-0.00013654,-0.00021 588,-0.00005207,-0.00000906,-0.00003746,-0.00042766,-0.00001558,0.0000 2708,0.00007595,0.00004421,0.00006966,0.00013459,0.00007571,0.00005938 ,-0.00000660,-0.00383644,-0.00143075,-0.00099669,-0.00042176,-0.000166 14,-0.00025199,-0.00024272,0.00033723,-0.00103785,0.00012531,-0.000113 13,0.00017668,0.00004554,0.00007277,0.00003072,0.00001546,0.00004725,0 .00000636,0.02133893,-0.01326722,0.02868845,-0.00003498,0.00108874,-0. 00053065,0.07216794,-0.14332157,0.10658840,-0.07916751,0.14959574,0.00 022103,-0.00016031,0.00059623,0.00006158,0.00017212,0.00037223,0.00007 703,-0.00008485,-0.00002359,-0.00012213,-0.00028395,-0.00015634,-0.000 20036,0.00024821,-0.00022031,-0.00739392,0.00005214,0.00175326,0.00067 944,-0.00072079,-0.00031724,-0.00033700,0.00062516,-0.00144758,0.00057 647,-0.00052777,0.00098743,0.00002702,0.00009613,0.00007081,-0.0000053 6,0.00004456,-0.00013662,-0.00052362,-0.00738334,0.00402165,0.00255210 ,0.00053166,-0.00074591,-0.12115699,0.11120891,-0.20815493,0.13788687, -0.11422150,0.21352440,-0.02340827,0.00154823,0.00535748,0.00520003,-0 .00069667,0.02257093,0.00376121,0.00793454,-0.00170926,-0.00225788,-0. 00503831,-0.00617171,0.00188689,-0.00039830,-0.00229212,0.00706562,-0. 00536487,-0.00017066,-0.08234425,-0.00125058,-0.04546839,0.00078164,-0 .00072672,0.00152263,0.00031708,0.00155113,-0.00152492,-0.00502708,-0. 01471759,-0.03266661,0.00710445,0.00801818,0.01838458,-0.20042046,0.02 787565,-0.12601405,-0.00198048,0.01090841,-0.01316655,0.03761984,0.099 80246,0.02943380,0.00668466,-0.00130646,-0.00442520,0.31033555,-0.0004 4601,0.00305528,-0.00163823,-0.00110371,-0.00253075,-0.00229078,0.0002 9991,-0.00083818,0.00026734,0.00033985,0.00124667,0.00066032,0.0009077 7,-0.00269165,0.00095573,-0.01140678,-0.01831971,-0.03702733,-0.005751 48,-0.11985819,-0.03226655,0.00099829,-0.00437148,-0.00064617,-0.00065 043,-0.00423017,0.00036401,0.00249593,0.00723668,0.01552336,0.00398818 ,0.00548221,0.00898931,0.11495873,-0.20412694,0.08457503,-0.01431865,0 .01333560,-0.01226353,0.02953902,-0.04340928,0.02550213,-0.00106207,-0 .00651350,-0.00033198,-0.16521849,0.76608254,0.00482819,-0.00480905,0. 00893954,0.00018995,0.00041592,0.00113213,-0.00056914,-0.00111734,-0.0 0253263,-0.00027709,-0.00060667,-0.00079608,-0.00189065,0.00401030,-0. 00326195,0.00462632,-0.01272356,0.00409908,-0.03182125,-0.02883202,-0. 16286003,0.00007209,0.00169385,-0.00026576,-0.00036141,0.00270207,-0.0 0021602,-0.00116513,-0.00148094,-0.01325360,-0.00935060,-0.01297137,-0 .03394336,-0.15867688,0.07893749,-0.21607130,-0.02256108,0.01743003,-0 .00978358,0.00130938,0.01438618,0.01042379,-0.00372433,-0.00152488,0.0 0349668,0.23682898,-0.01526171,0.49755424,0.00129761,-0.00425436,0.001 02574,-0.00014816,-0.00080660,-0.00081397,-0.00026211,0.00037522,0.000 11268,0.00009615,0.00047253,0.00012736,0.00119064,0.00242591,-0.000408 81,0.00062677,-0.00306299,-0.00101431,0.00436739,-0.00868044,0.0006109 0,0.00000327,-0.00063553,-0.00012759,0.00011659,0.00048476,0.00008165, 0.00010210,-0.00001184,0.00101080,0.00030609,-0.00001280,-0.00009614,0 .00344511,0.03235218,0.00264801,-0.00301689,-0.00109976,0.00394292,-0. 00035341,-0.00088974,-0.00959499,0.00011837,0.00161164,0.00010375,-0.0 5621534,0.03551452,-0.00890611,0.05212805,-0.00020307,-0.00205777,0.00 047917,-0.00001141,-0.00028818,-0.00011532,0.00007235,0.00047131,0.000 16153,0.00004565,0.00020389,0.00005555,0.00041163,0.00115951,-0.000256 77,-0.00021157,0.00076458,-0.00111105,0.00213228,-0.00768526,0.0016509 0,0.00012748,-0.00045604,-0.00006144,-0.00000802,-0.00004933,0.0000086 2,-0.00051055,0.00027025,-0.00006996,0.00037970,-0.00010026,-0.0006072 0,-0.00125903,-0.01056192,-0.00462927,-0.00079095,0.00080009,0.0014216 4,0.00307907,0.00068566,0.00009192,-0.00015779,-0.00047686,-0.00002607 ,0.04442248,-0.36849790,-0.03539631,-0.04613305,0.38690769,-0.00089800 ,0.00024975,-0.00064498,0.00018130,-0.00004068,0.00018280,0.00007705,0 .00052377,0.00026354,-0.00005889,-0.00000415,0.00011370,-0.00006737,-0 .00021966,-0.00026834,-0.00231006,0.00133242,-0.00624632,0.00179348,-0 .03305291,0.00005209,0.00027088,-0.00104595,-0.00002779,0.00000247,-0. 00170581,0.00003025,-0.00032534,0.00051175,0.00085585,0.00070433,0.000 75787,0.00050952,-0.00119911,0.02024068,0.00595299,0.00319927,0.000442 84,-0.00192955,-0.00538482,0.00318843,0.00326696,0.00004925,0.00067989 ,-0.00002977,-0.00751694,-0.03628121,-0.06335646,0.00927401,0.03809701 ,0.06424420,0.00518643,0.00071251,0.02256780,-0.02337739,-0.00154848,0 .00531067,0.00375972,-0.00794118,-0.00170195,0.00189700,0.00040422,-0. 00228425,-0.00225992,0.00503216,-0.00616801,-0.08237224,0.00126602,-0. 04552734,0.00704940,0.00539362,-0.00020043,-0.00505689,0.01467597,-0.0 3268516,0.00711792,-0.00799714,0.01837661,0.00078171,0.00072737,0.0015 1958,0.00031946,-0.00154677,-0.00152067,0.03775327,-0.09967917,0.02954 018,0.00668358,0.00131719,-0.00442759,-0.20024086,-0.02796670,-0.12586 591,-0.00199294,-0.01094074,-0.01317218,-0.08332109,0.00342183,-0.0019 4829,0.00001590,-0.00070034,-0.00113635,0.30995699,0.00110798,-0.00253 126,0.00231322,0.00042666,0.00304623,0.00164682,-0.00029762,-0.0008415 5,-0.00027190,-0.00090586,-0.00268550,-0.00095733,-0.00034240,0.001251 70,-0.00066647,0.00576742,-0.11980282,0.03218407,0.01146366,-0.0182648 2,0.03704682,-0.00251407,0.00723406,-0.01556104,-0.00400495,0.00548043 ,-0.00902444,-0.00099644,-0.00438186,0.00065096,0.00065033,-0.00422608 ,-0.00036073,-0.02943903,-0.04356781,-0.02541261,0.00107183,-0.0065063 4,0.00033644,-0.11508684,-0.20443767,-0.08471051,0.01428375,0.01333054 ,0.01222960,-0.00351221,-0.00432633,-0.00564022,-0.00190505,0.00041956 ,0.00156537,0.16482959,0.76654147,0.00019040,-0.00041471,0.00113032,0. 00481733,0.00481707,0.00895449,-0.00056715,0.00111706,-0.00253350,-0.0 0188315,-0.00400994,-0.00326924,-0.00027837,0.00060674,-0.00079565,-0. 03187706,0.02878281,-0.16293443,0.00460650,0.01274409,0.00404353,-0.00 117467,0.00144172,-0.01323195,-0.00938240,0.01292467,-0.03394072,0.000 07594,-0.00169220,-0.00026396,-0.00035808,-0.00269487,-0.00021414,0.00 135984,-0.01435375,0.01046965,-0.00372633,0.00153054,0.00349474,-0.158 42479,-0.07908269,-0.21590829,-0.02255740,-0.01747610,-0.00978343,-0.0 0197716,0.00563742,-0.00554526,-0.00044180,-0.00021419,-0.00103190,0.2 3665588,0.01519642,0.49752709,-0.00014874,0.00080433,-0.00081339,0.001 29877,0.00424070,0.00102399,-0.00025969,-0.00037287,0.00011273,0.00118 706,-0.00242162,-0.00040617,0.00009611,-0.00047112,0.00012697,0.004359 90,0.00869641,0.00060597,0.00062484,0.00306321,-0.00101742,0.00010218, 0.00001134,0.00101134,0.00030767,0.00001302,-0.00009686,0.00000301,0.0 0063601,-0.00012781,0.00011666,-0.00048474,0.00008216,-0.00034894,0.00 087650,-0.00959444,0.00011950,-0.00161099,0.00010519,0.00347766,-0.032 34204,0.00266699,-0.00301973,0.00109861,0.00394478,0.00001062,0.001905 35,-0.00044602,-0.00029687,-0.00013714,0.00030436,-0.05610551,-0.03509 157,-0.00891580,0.05199405,0.00001167,-0.00028599,0.00011448,0.0002035 2,-0.00204808,-0.00047829,-0.00007271,0.00046890,-0.00016141,-0.000407 62,0.00115450,0.00025492,-0.00004552,0.00020270,-0.00005509,-0.0021162 3,-0.00764040,-0.00164581,0.00021039,0.00076843,0.00110210,0.00050987, 0.00026926,0.00007218,-0.00037871,-0.00009986,0.00060808,-0.00012705,- 0.00045438,0.00006144,0.00000816,-0.00004812,-0.00000820,-0.00308535,0 .00068173,-0.00010351,0.00015856,-0.00047972,0.00002649,0.00127184,-0. 01062990,0.00465039,0.00078940,0.00080200,-0.00141898,0.00070046,0.000 42168,0.00021244,0.00013686,-0.00002700,-0.00010743,-0.04402275,-0.368 60117,0.03571912,0.04571159,0.38701993,0.00018086,0.00004060,0.0001822 5,-0.00090041,-0.00024611,-0.00064840,0.00007695,-0.00052484,0.0002645 0,-0.00006410,0.00021900,-0.00026555,-0.00005835,0.00000376,0.00011387 ,0.00176503,0.03305601,0.00002492,-0.00231675,-0.00134192,-0.00624518, -0.00032521,-0.00051178,0.00085470,0.00070547,-0.00075590,0.00051012,0 .00027049,0.00104862,-0.00002893,0.00000210,0.00170375,0.00002825,-0.0 0537900,-0.00318946,0.00326996,0.00005013,-0.00067910,-0.00002960,-0.0 0118686,-0.02023369,0.00596910,0.00319973,-0.00044389,-0.00192880,-0.0 0113336,-0.00156868,-0.00102909,0.00030412,0.00010795,-0.00004617,-0.0 0751594,0.03661099,-0.06342522,0.00928608,-0.03843682,0.06430782,-0.13 183407,0.01070672,-0.05012791,-0.01409248,-0.03110399,-0.02392057,-0.0 1617691,-0.01982717,-0.03353947,-0.00130577,0.00016792,-0.00158669,0.0 0084802,0.01806905,-0.01847256,-0.00188507,-0.00005785,0.00048892,-0.0 1044050,-0.00109944,0.00729291,-0.00010052,0.00025932,-0.00014529,-0.0 0048534,0.00001529,0.00010951,-0.00073003,0.00005840,-0.00200665,0.000 21111,0.00103341,0.00155887,-0.03834099,0.05518964,-0.01560378,-0.0018 1464,0.00002271,0.00112765,-0.02741095,-0.03415009,-0.00781800,-0.0005 7113,-0.00065174,0.00088107,0.07169852,0.00660492,-0.01431272,-0.00404 240,-0.00106666,0.00278896,0.02672473,0.00341790,-0.00160692,-0.000782 33,-0.00055521,0.00097972,0.30401563,0.03519566,-0.10145185,0.00086732 ,-0.01549094,-0.03391877,-0.03942527,-0.02924230,-0.01444949,-0.016088 76,0.00134429,0.00683298,0.00645116,0.03910369,-0.02311453,0.03790497, -0.00890400,0.00039302,0.00570621,-0.00604025,0.00036419,0.00323580,-0 .00040629,0.00036135,-0.00171479,-0.00018691,-0.00045590,0.00206046,-0 .00015526,-0.00059298,-0.00177192,-0.00035901,0.00023113,0.00044960,-0 .03526052,0.06105622,-0.02614582,-0.00292834,0.00036056,0.00234004,-0. 02666107,-0.06682386,-0.02690805,-0.00291447,-0.00039492,0.00219386,0. 08148821,-0.01343696,-0.00845689,-0.00768281,-0.00154399,0.00618039,0. 08561820,-0.00441143,-0.00734735,-0.00206757,-0.00010965,0.00183725,-0 .01547664,0.77267293,-0.05995240,0.00290767,-0.13462774,-0.00866502,-0 .02785211,-0.00406026,-0.03772222,-0.01503060,-0.01990496,-0.00696217, -0.00548816,-0.00343841,-0.01444396,0.01088676,0.00815846,0.00361200,0 .00051659,-0.00168287,0.01233086,0.00277429,-0.01149279,0.00014422,-0. 00033452,0.00077399,0.00026628,0.00028105,-0.00047127,0.00037104,0.000 21701,0.00134872,-0.00054147,-0.00158866,-0.00273822,0.02218396,-0.033 63377,0.00986408,0.00093415,-0.00055168,-0.00100727,0.01089588,0.03391 410,0.01529757,0.00168291,0.00012832,-0.00117406,-0.05002949,-0.006814 51,-0.00612332,0.00095494,-0.00063599,-0.00071888,-0.03595205,-0.00621 833,-0.00003740,0.00157290,-0.00033994,-0.00145252,0.26134465,0.202123 07,0.51801796,-0.00369622,-0.01803319,-0.01447702,0.00390444,0.0031478 2,-0.00370705,-0.00322149,-0.00129602,-0.00450223,-0.00054940,-0.00144 007,0.00052168,-0.00006464,0.00102953,0.00235641,0.00062381,-0.0001738 7,-0.00057679,0.00021154,-0.00044215,0.00043935,0.00000203,-0.00002021 ,0.00023297,0.00005917,-0.00004084,-0.00016835,0.00012541,-0.00010152, 0.00025577,0.00013032,0.00013801,0.00022813,0.00263636,-0.00832372,0.0 0773643,0.00012039,-0.00008956,-0.00059884,0.00371065,0.00690904,0.001 66652,0.00020190,0.00017463,-0.00020357,-0.01659911,0.00335290,0.00899 897,0.00127688,0.00004312,-0.00058807,-0.00764921,0.00097353,0.0007757 0,0.00002929,0.00007708,-0.00014146,-0.06690533,-0.04320508,-0.0931461 1,0.08110797,0.00182885,0.00949504,0.01112243,0.00469600,-0.00732769,0 .00104506,0.00423536,0.00335406,0.00242051,-0.00247475,-0.00042537,-0. 00132952,-0.00084683,0.00002565,-0.00157007,0.00010109,-0.00006891,-0. 00015485,-0.00019653,-0.00028325,0.00047931,0.00004684,-0.00004459,0.0 0006464,0.00003601,0.00006427,-0.00005336,-0.00000553,-0.00001035,-0.0 0003735,0.00001179,0.00010530,0.00018363,0.00069151,-0.00077111,0.0011 9623,0.00012921,0.00019393,-0.00013371,0.00032990,0.00080950,0.0002232 3,0.00011186,-0.00004935,-0.00003749,-0.00190385,0.00132749,0.00183044 ,-0.00011397,0.00018389,0.00035508,-0.00153113,-0.00054668,0.00017424, 0.00015805,-0.00001650,-0.00017253,-0.05698901,-0.18666592,-0.15204811 ,0.06432504,0.18868569,0.00150439,-0.01645512,-0.00899437,-0.00554634, 0.00564840,-0.00026982,-0.00301887,-0.00208139,-0.00074049,0.00185552, -0.00007232,0.00059866,0.00033446,0.00280644,0.00128743,-0.00069919,0. 00026954,0.00040264,-0.00022295,0.00047577,-0.00046274,-0.00002853,0.0 0008442,-0.00010146,-0.00000569,-0.00003392,0.00017838,0.00001240,-0.0 0013453,-0.00008055,0.00005782,-0.00010660,-0.00010494,-0.00344004,0.0 0702120,-0.00197915,0.00012742,0.00008160,0.00017542,-0.00282002,-0.00 575056,-0.00125995,-0.00017360,-0.00000896,0.00012642,0.01056745,-0.00 211834,-0.00610110,-0.00026195,0.00066629,0.00008352,0.00548972,0.0001 6236,-0.00046846,-0.00010539,-0.00004096,0.00019889,-0.10066471,-0.163 18015,-0.24912627,0.09377182,0.16278721,0.25390332,-0.01408431,0.03108 394,-0.02392991,-0.13186948,-0.01073454,-0.05014396,-0.01617354,0.0198 1435,-0.03354807,0.00087124,-0.01806849,-0.01846897,-0.00131082,-0.000 16433,-0.00158593,-0.01044865,0.00109905,0.00730879,-0.00188381,0.0000 5645,0.00048731,-0.00073446,-0.00006250,-0.00200825,0.00021286,-0.0010 3458,0.00156186,-0.00010012,-0.00025928,-0.00014332,-0.00048553,-0.000 01610,0.00010849,-0.02745355,0.03416514,-0.00785990,-0.00057349,0.0006 5113,0.00088186,-0.03828617,-0.05527307,-0.01555958,-0.00181529,-0.000 02382,0.00112738,0.02676746,-0.00338838,-0.00162271,-0.00078527,0.0005 5286,0.00098117,0.07173288,-0.00653561,-0.01430244,-0.00404059,0.00106 276,0.00278747,-0.09367630,-0.05310047,-0.00776830,0.00709768,-0.01231 878,0.00104141,0.30392978,0.01545522,-0.03386451,0.03941757,-0.0352076 3,-0.10147793,-0.00089788,0.02922695,-0.01442006,0.01608061,-0.0390990 2,-0.02313634,-0.03792351,-0.00134812,0.00682953,-0.00644867,0.0060550 0,0.00036427,-0.00325278,0.00890295,0.00039563,-0.00570135,0.00015475, -0.00059296,0.00177528,0.00035675,0.00023349,-0.00045365,0.00040604,0. 00036182,0.00171384,0.00018803,-0.00045744,-0.00206060,0.02671839,-0.0 6677038,0.02697175,0.00291857,-0.00039290,-0.00219601,0.03517945,0.061 08995,0.02608565,0.00292479,0.00036284,-0.00233868,-0.08565132,-0.0044 9067,0.00737647,0.00207362,-0.00010549,-0.00184018,-0.08143291,-0.0134 9984,0.00842257,0.00766982,-0.00153145,-0.00616831,0.05311508,-0.38573 105,-0.03077521,-0.00732579,-0.00917932,0.01118803,0.01551935,0.772569 02,-0.00867249,0.02784720,-0.00410115,-0.05996090,-0.00293161,-0.13470 716,-0.03773161,0.01502112,-0.01991003,-0.01444149,-0.01089637,0.00816 569,-0.00696215,0.00548187,-0.00342699,0.01231405,-0.00277237,-0.01149 084,0.00360137,-0.00051356,-0.00167298,0.00037358,-0.00021713,0.001343 82,-0.00054098,0.00158523,-0.00273578,0.00014360,0.00033355,0.00077177 ,0.00026698,-0.00028122,-0.00046889,0.01089851,-0.03382239,0.01530169, 0.00168209,-0.00012678,-0.00117246,0.02210208,0.03359492,0.00981815,0. 00093138,0.00055077,-0.00100566,-0.03589526,0.00619246,-0.00003530,0.0 0157480,0.00034216,-0.00145451,-0.04992181,0.00675868,-0.00614331,0.00 093993,0.00064239,-0.00071016,-0.00780278,0.03087040,-0.12909454,-0.00 109806,-0.02755279,0.01369212,0.26140098,-0.20217946,0.51835814,0.0039 0302,-0.00314509,-0.00370598,-0.00369846,0.01801665,-0.01448212,-0.003 21871,0.00129331,-0.00450248,-0.00006633,-0.00102675,0.00235632,-0.000 54939,0.00143917,0.00052189,0.00021664,0.00044209,0.00043611,0.0006235 0,0.00017371,-0.00057706,0.00012552,0.00010177,0.00025658,0.00012952,- 0.00013691,0.00022697,0.00000218,0.00002040,0.00023272,0.00005929,0.00 004092,-0.00016835,0.00372031,-0.00691463,0.00167804,0.00020305,-0.000 17422,-0.00020409,0.00263555,0.00834116,0.00771974,0.00011999,0.000089 39,-0.00059821,-0.00765960,-0.00098124,0.00077955,0.00002951,-0.000077 06,-0.00014157,-0.01660295,-0.00336099,0.00899193,0.00127509,-0.000040 98,-0.00058671,0.00709674,0.00733187,-0.00111061,-0.00255244,-0.000321 12,0.00222488,-0.06689050,0.04320005,-0.09320181,0.08109846,-0.0046977 8,-0.00732985,-0.00104217,-0.00182948,0.00950483,-0.01113115,-0.004236 81,0.00335358,-0.00242262,0.00084691,0.00002342,0.00157076,0.00247570, -0.00042431,0.00132870,0.00019419,-0.00028347,-0.00047846,-0.00010155, -0.00006880,0.00015477,0.00000543,-0.00001033,0.00003691,-0.00001161,0 .00010483,-0.00018312,-0.00004672,-0.00004485,-0.00006455,-0.00003595, 0.00006419,0.00005336,-0.00033197,0.00081244,-0.00022533,-0.00011179,- 0.00004936,0.00003765,-0.00069202,-0.00077816,-0.00119398,-0.00012939, 0.00019355,0.00013334,0.00153562,-0.00054644,-0.00017422,-0.00015830,- 0.00001646,0.00017273,0.00190861,0.00132715,-0.00182866,0.00011472,0.0 0018311,-0.00035489,0.01231744,-0.00917108,0.02756272,0.00032131,0.001 14420,-0.00120840,0.05697493,-0.18655622,0.15207291,-0.06431149,0.1885 6802,-0.00554100,-0.00564735,-0.00026715,0.00150158,0.01645531,-0.0089 9427,-0.00301701,0.00207936,-0.00074067,0.00033505,-0.00280727,0.00128 669,0.00185385,0.00007376,0.00059723,-0.00022626,-0.00047550,-0.000460 16,-0.00069908,-0.00026962,0.00040250,0.00001233,0.00013467,-0.0000817 6,0.00005821,0.00010607,-0.00010432,-0.00002854,-0.00008452,-0.0001010 0,-0.00000573,0.00003414,0.00017840,-0.00282527,0.00575127,-0.00126821 ,-0.00017413,0.00000876,0.00012683,-0.00343645,-0.00702929,-0.00197120 ,0.00012681,-0.00008128,0.00017512,0.00549584,-0.00015807,-0.00047062, -0.00010602,0.00004085,0.00019925,0.01056750,0.00212183,-0.00609295,-0 .00026010,-0.00066759,0.00008524,0.00103580,-0.01118151,0.01369002,0.0 0222377,0.00120777,-0.00095750,-0.10074540,0.16320453,-0.24932161,0.09 385424,-0.16281631,0.25409013||0.00001773,0.00002083,0.00002303,0.0000 2238,-0.00003432,-0.00001608,0.00007744,0.00003611,0.00007783,0.000022 72,0.00003271,0.00002562,0.00004223,-0.00008918,0.00001094,0.00001363, 0.00005201,-0.00001738,0.00000910,-0.00007261,-0.00002133,-0.00004748, 0.00000629,-0.00000669,0.00002320,0.00001562,0.00001503,-0.00001375,-0 .00000839,0.00000754,-0.00000215,-0.00000212,-0.00000322,-0.00001415,0 .00000233,0.00002047,0.00000384,0.00000122,-0.00000446,0.00001111,-0.0 0004355,0.00002717,0.00000823,-0.00000064,-0.00000192,-0.00006261,-0.0 0001033,-0.00002721,0.00002214,0.00000171,0.00002011,-0.00000367,0.000 06985,-0.00001014,-0.00001387,-0.00002192,0.00001046,-0.00007196,0.000 03653,-0.00006661,-0.00000479,0.00000215,0.00001084,-0.00004961,0.0000 2693,-0.00010981,0.00001028,-0.00002123,0.00003580|||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 16:30:39 2013.